(1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide

C33H28FN5O4 — CID 131978042

About (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide

(1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide (PubChem CID 131978042) has the molecular formula C33H28FN5O4 and a molecular weight of 577.62 g/mol. Its IUPAC name is (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
• PubChem CID: 131978042
• Molecular Formula: C33H28FN5O4
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.21
• IUPAC Name: (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
• SMILES: Cc1c(C2=C(C#N)C[C@H](C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c32)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O
• InChI: InChI=1S/C33H28FN5O4/c1-16-19(7-6-10-25(16)39-31(41)21-8-5-9-23(34)29(21)38(4)32(39)42)26-17(15-35)13-22(30(36)40)28-27(26)20-12-11-18(33(2,3)43)14-24(20)37-28/h5-12,14,22,37,43H,13H2,1-4H3,(H2,36,40)/t22-/m0/s1
• InChIKey: FIGGNAZDLZYXNS-QFIPXVFZSA-N
• XLogP: 4.14
• TPSA: 146.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide?

The IUPAC name of (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide (CID 131978042) is (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide.

What is the SMILES notation for (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide?

The canonical SMILES for (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide is Cc1c(C2=C(C#N)C[C@H](C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c32)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O.

What is the InChIKey of (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide?

The InChIKey is FIGGNAZDLZYXNS-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H28FN5O4/c1-16-19(7-6-10-25(16)39-31(41)21-8-5-9-23(34)29(21)38(4)32(39)42)26-17(15-35)13-22(30(36)40)28-27(26)20-12-11-18(33(2,3)43)14-24(20)37-28/h5-12,14,22,37,43H,13H2,1-4H3,(H2,36,40)/t22-/m0/s1.

What are the key properties of (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide?

(1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide has a molecular weight of 577.62 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-cyano-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide is sourced from PubChem (CID 131978042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).