4-(9-cyclopentyl-5-ethyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acid

HCID 58015161
Substructure searchFind similar structures

Basic information

Standard SMILES
CCN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)O)cc3OC)ncc21
InChIKey
AYZQTNNTQIVZBF-UHFFFAOYSA-N
Molecular formula
C22H25F2N5O4
Average molar mass
461.5 g/mol

Names & identifiers

Preferred name
4-(9-cyclopentyl-5-ethyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acid
IUPAC
4-[(9-cyclopentyl-5-ethyl-7,7-difluoro-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid

Names & synonyms

4-(9-cyclopentyl-5-ethyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acidSCHEMBL1560295

Database identifiers

PubChem CID
58015161

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
108 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
10
Rotatable bonds
6
Heavy atoms
33

Related reactions

10 records
New reaction record

Linked notes

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