4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid

C21H23F2N5O4 — CID 161363729

IUPAC4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N(C)c1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2
InChIInChI=1S/C21H23F2N5O4/c1-27(15-8-7-12(18(29)30)9-16(15)32-2)20-24-10-14-17(26-20)28(13-5-3-4-6-13)11-21(22,23)19(31)25-14/h7-10,13H,3-6,11H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyUJFVNPRVCKMEJJ-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.29
Rot. Bonds5

About 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid

4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid (PubChem CID 161363729) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid
PubChem CID161363729
Molecular FormulaC21H23F2N5O4
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N(C)c1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2
InChIInChI=1S/C21H23F2N5O4/c1-27(15-8-7-12(18(29)30)9-16(15)32-2)20-24-10-14-17(26-20)28(13-5-3-4-6-13)11-21(22,23)19(31)25-14/h7-10,13H,3-6,11H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyUJFVNPRVCKMEJJ-UHFFFAOYSA-N
XLogP3.29
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 118362087
4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58015148
4-[(9-cyclopentyl-7,7-difluoro-6,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)-(5-methyl-6-oxocyclohexa-1,3-dien-1-yl)amino]-N-(4-hydroxybutyl)-3-methoxybenzamide
CID 69013251
4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid
CID 67117857
2-[2-methoxy-N-methyl-4-(4-methylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 123697438
4-[(9-cyclopropyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide
CID 118362080
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide
CID 167463055
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25253837
N-(azetidin-3-yl)-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25254000
3-[[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]methyl]azetidine-1-carboxylic acid
CID 67354884
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-cyclopropylpiperidin-4-yl)-3-methoxybenzamide
CID 44548616
4-[(9-cyclopentyl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
CID 68739870

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid (CID 161363729) is 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N(C)c1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2.
What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid?
The InChIKey is UJFVNPRVCKMEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c1-27(15-8-7-12(18(29)30)9-16(15)32-2)20-24-10-14-17(26-20)28(13-5-3-4-6-13)11-21(22,23)19(31)25-14/h7-10,13H,3-6,11H2,1-2H3,(H,25,31)(H,29,30).
What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid?
4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid has a molecular weight of 447.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)-methylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 161363729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).