3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide

C31H24F2N4O4 — CID 127053890

About 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide

3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide (PubChem CID 127053890) has the molecular formula C31H24F2N4O4 and a molecular weight of 554.55 g/mol. Its IUPAC name is 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
• PubChem CID: 127053890
• Molecular Formula: C31H24F2N4O4
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.18
• IUPAC Name: 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
• SMILES: Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1C(=O)N=C2C=C(F)C=CC2C1=O
• InChI: InChI=1S/C31H24F2N4O4/c1-14-17(5-4-6-24(14)37-29(39)19-10-8-16(32)12-23(19)36-30(37)40)25-21(33)13-20(28(34)38)27-26(25)18-9-7-15(31(2,3)41)11-22(18)35-27/h4-13,19,35,41H,1-3H3,(H2,34,38)
• InChIKey: YHYWVQCGTUIILI-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 128.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?

The IUPAC name of 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide (CID 127053890) is 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide.

What is the SMILES notation for 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?

The canonical SMILES for 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide is Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1C(=O)N=C2C=C(F)C=CC2C1=O.

What is the InChIKey of 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?

The InChIKey is YHYWVQCGTUIILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O4/c1-14-17(5-4-6-24(14)37-29(39)19-10-8-16(32)12-23(19)36-30(37)40)25-21(33)13-20(28(34)38)27-26(25)18-9-7-15(31(2,3)41)11-22(18)35-27/h4-13,19,35,41H,1-3H3,(H2,34,38).

What are the key properties of 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?

3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide has a molecular weight of 554.55 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 127053890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).