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

C26H31F2N7O5 — CID 67354884

About 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

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 (PubChem CID 67354884) has the molecular formula C26H31F2N7O5 and a molecular weight of 559.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67354884
• Molecular Formula: C26H31F2N7O5
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.24
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)NCC2CN(C(=O)O)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C26H31F2N7O5/c1-33-19-11-30-24(32-21(19)35(17-5-3-4-6-17)14-26(27,28)23(33)37)31-18-8-7-16(9-20(18)40-2)22(36)29-10-15-12-34(13-15)25(38)39/h7-9,11,15,17H,3-6,10,12-14H2,1-2H3,(H,29,36)(H,38,39)(H,30,31,32)
• InChIKey: YDWXBTCCCRBIEL-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 140.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)NCC2CN(C(=O)O)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 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?

The InChIKey is YDWXBTCCCRBIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O5/c1-33-19-11-30-24(32-21(19)35(17-5-3-4-6-17)14-26(27,28)23(33)37)31-18-8-7-16(9-20(18)40-2)22(36)29-10-15-12-34(13-15)25(38)39/h7-9,11,15,17H,3-6,10,12-14H2,1-2H3,(H,29,36)(H,38,39)(H,30,31,32).

What are the key properties of 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?

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 has a molecular weight of 559.57 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67354884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).