4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

C34H29FN4O4 — CID 70665946

About 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 70665946) has the molecular formula C34H29FN4O4 and a molecular weight of 576.63 g/mol. Its IUPAC name is 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
• PubChem CID: 70665946
• Molecular Formula: C34H29FN4O4
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.22
• IUPAC Name: 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
• SMILES: COc1cc(Nc2ncc3c(n2)-c2ccc(-c4ccccc4C)cc2C(C2=C(F)C=CCC2OC)=NC3)ccc1C(=O)O
• InChI: InChI=1S/C34H29FN4O4/c1-19-7-4-5-8-23(19)20-11-13-24-26(15-20)32(30-27(35)9-6-10-28(30)42-2)36-17-21-18-37-34(39-31(21)24)38-22-12-14-25(33(40)41)29(16-22)43-3/h4-9,11-16,18,28H,10,17H2,1-3H3,(H,40,41)(H,37,38,39)
• InChIKey: RFHYTXMCYLPGBN-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

The IUPAC name of 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (CID 70665946) is 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

The canonical SMILES for 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is COc1cc(Nc2ncc3c(n2)-c2ccc(-c4ccccc4C)cc2C(C2=C(F)C=CCC2OC)=NC3)ccc1C(=O)O.

What is the InChIKey of 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

The InChIKey is RFHYTXMCYLPGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O4/c1-19-7-4-5-8-23(19)20-11-13-24-26(15-20)32(30-27(35)9-6-10-28(30)42-2)36-17-21-18-37-34(39-31(21)24)38-22-12-14-25(33(40)41)29(16-22)43-3/h4-9,11-16,18,28H,10,17H2,1-3H3,(H,40,41)(H,37,38,39).

What are the key properties of 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 576.63 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(2-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 70665946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).