2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

C29H31FN4O7 — CID 143264064

About 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (PubChem CID 143264064) has the molecular formula C29H31FN4O7 and a molecular weight of 566.59 g/mol. Its IUPAC name is 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
• PubChem CID: 143264064
• Molecular Formula: C29H31FN4O7
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
• SMILES: CCNCc1cc2c(=O)n(-c3ccc(CC(NC(=O)C4=C(O)C=CCCC4O)C(=O)O)cc3)c(=O)n(C)c2cc1F
• InChI: InChI=1S/C29H31FN4O7/c1-3-31-15-17-13-19-22(14-20(17)30)33(2)29(41)34(27(19)38)18-10-8-16(9-11-18)12-21(28(39)40)32-26(37)25-23(35)6-4-5-7-24(25)36/h4,6,8-11,13-14,21,24,31,35-36H,3,5,7,12,15H2,1-2H3,(H,32,37)(H,39,40)
• InChIKey: PQEZGBOCPDXGFW-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 162.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid (CID 143264064) is 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is CCNCc1cc2c(=O)n(-c3ccc(CC(NC(=O)C4=C(O)C=CCCC4O)C(=O)O)cc3)c(=O)n(C)c2cc1F.

What is the InChIKey of 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

The InChIKey is PQEZGBOCPDXGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O7/c1-3-31-15-17-13-19-22(14-20(17)30)33(2)29(41)34(27(19)38)18-10-8-16(9-11-18)12-21(28(39)40)32-26(37)25-23(35)6-4-5-7-24(25)36/h4,6,8-11,13-14,21,24,31,35-36H,3,5,7,12,15H2,1-2H3,(H,32,37)(H,39,40).

What are the key properties of 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid?

2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid has a molecular weight of 566.59 g/mol, XLogP of 1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,7-dihydroxycyclohepta-1,3-diene-1-carbonyl)amino]-3-[4-[6-(ethylaminomethyl)-7-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 143264064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).