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

C31H38F2N6O4 — CID 69013251

IUPAC4-[(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
SMILESCOc1cc(C(=O)NCCCCO)ccc1N(C1=CC=CC(C)C1=O)c1ncc2c(n1)N(C1CCCC1)CC(F)(F)CN2
InChIInChI=1S/C31H38F2N6O4/c1-20-8-7-11-25(27(20)41)39(24-13-12-21(16-26(24)43-2)29(42)34-14-5-6-15-40)30-35-17-23-28(37-30)38(22-9-3-4-10-22)19-31(32,33)18-36-23/h7-8,11-13,16-17,20,22,36,40H,3-6,9-10,14-15,18-19H2,1-2H3,(H,34,42)
InChIKeyHMAIMDHMCPFCCH-UHFFFAOYSA-N
MW596.68 g/mol
LogP4.59
Rot. Bonds10

About 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

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 (PubChem CID 69013251) has the molecular formula C31H38F2N6O4 and a molecular weight of 596.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID69013251
Molecular FormulaC31H38F2N6O4
Molecular Weight596.68 g/mol
Exact Mass596.29
IUPAC Name4-[(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
SMILESCOc1cc(C(=O)NCCCCO)ccc1N(C1=CC=CC(C)C1=O)c1ncc2c(n1)N(C1CCCC1)CC(F)(F)CN2
InChIInChI=1S/C31H38F2N6O4/c1-20-8-7-11-25(27(20)41)39(24-13-12-21(16-26(24)43-2)29(42)34-14-5-6-15-40)30-35-17-23-28(37-30)38(22-9-3-4-10-22)19-31(32,33)18-36-23/h7-8,11-13,16-17,20,22,36,40H,3-6,9-10,14-15,18-19H2,1-2H3,(H,34,42)
InChIKeyHMAIMDHMCPFCCH-UHFFFAOYSA-N
XLogP4.59
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)NCCCCO)ccc1N(C1=CC=CC(C)C1=O)c1ncc2c(n1)N(C1CCCC1)CC(F)(F)CN2.
What is the InChIKey of 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?
The InChIKey is HMAIMDHMCPFCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O4/c1-20-8-7-11-25(27(20)41)39(24-13-12-21(16-26(24)43-2)29(42)34-14-5-6-15-40)30-35-17-23-28(37-30)38(22-9-3-4-10-22)19-31(32,33)18-36-23/h7-8,11-13,16-17,20,22,36,40H,3-6,9-10,14-15,18-19H2,1-2H3,(H,34,42).
What are the key properties of 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?
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 has a molecular weight of 596.68 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69013251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).