2-Chloro-9-cyclohexyl-7,7-difluoro-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

HCID 57955554

Notes Reactions

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Basic information

Standard SMILES: CN1C(=O)C(F)(F)CN(C2CCCCC2)c2nc(Cl)ncc21
InChIKey: HGVWEMJMYVOSOS-UHFFFAOYSA-N
Molecular formula: C14H17ClF2N4O
Average molar mass: 330.76 g/mol

Names & identifiers

Preferred name: 2-Chloro-9-cyclohexyl-7,7-difluoro-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one
IUPAC: 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

Names & synonyms

2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-oneSCHEMBL15593992-Chloro-9-cyclohexyl-7,7-difluoro-5-methyl-8,9-dihydro-5H-pyrimido[5,4-b][1,4]diazepin-6(7H)-one

Database identifiers

PubChem CID: 57955554

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 49.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 22
Formal charge: 0
Complexity: 433

Related reactions

31 records

New reaction record

HRID 92318As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 95081As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 146826As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 154189As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 669267As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 676667As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 822277As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 838422As reactantTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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