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

HCID 44546735
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Basic information

Standard SMILES
COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
InChIKey
JWCXYAVDRNDFPO-UHFFFAOYSA-N
Molecular formula
C19H21F2N5O4
Average molar mass
421.4 g/mol
Monoisotopic mass
421.15616049

Names & identifiers

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

Names & synonyms

4-(7,7-difluoro-9-isopropyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acidSCHEMBL1560565

Database identifiers

PubChem CID
44546735

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
108 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
10
Rotatable bonds
5
Heavy atoms
30

Related reactions

7 records
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Compound notes

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