(3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

C31H28ClFN4O4 — CID 129237347

IUPAC(3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
SMILESCc1c([C@H]2c3c([nH]c4cc(C(C)(C)O)ccc34)C(C(N)=O)C[C@H]2F)cccc1-n1c(=O)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C31H28ClFN4O4/c1-14-16(6-5-9-23(14)37-29(39)18-7-4-8-20(32)26(18)36-30(37)40)24-21(33)13-19(28(34)38)27-25(24)17-11-10-15(31(2,3)41)12-22(17)35-27/h4-12,19,21,24,35,41H,13H2,1-3H3,(H2,34,38)(H,36,40)/t19?,21-,24-/m1/s1
InChIKeyXRZCMXCEQYBZLD-JNKRKRSOSA-N
MW575.04 g/mol
LogP4.79
Rot. Bonds4

About (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

(3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide (PubChem CID 129237347) has the molecular formula C31H28ClFN4O4 and a molecular weight of 575.04 g/mol. Its IUPAC name is (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
PubChem CID129237347
Molecular FormulaC31H28ClFN4O4
Molecular Weight575.04 g/mol
Exact Mass574.18
IUPAC Name(3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
SMILESCc1c([C@H]2c3c([nH]c4cc(C(C)(C)O)ccc34)C(C(N)=O)C[C@H]2F)cccc1-n1c(=O)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C31H28ClFN4O4/c1-14-16(6-5-9-23(14)37-29(39)18-7-4-8-20(32)26(18)36-30(37)40)24-21(33)13-19(28(34)38)27-25(24)17-11-10-15(31(2,3)41)12-22(17)35-27/h4-12,19,21,24,35,41H,13H2,1-3H3,(H2,34,38)(H,36,40)/t19?,21-,24-/m1/s1
InChIKeyXRZCMXCEQYBZLD-JNKRKRSOSA-N
XLogP4.79
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.04
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
The IUPAC name of (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide (CID 129237347) is (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide.
What is the SMILES notation for (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
The canonical SMILES for (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide is Cc1c([C@H]2c3c([nH]c4cc(C(C)(C)O)ccc34)C(C(N)=O)C[C@H]2F)cccc1-n1c(=O)[nH]c2c(Cl)cccc2c1=O.
What is the InChIKey of (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
The InChIKey is XRZCMXCEQYBZLD-JNKRKRSOSA-N. The full InChI is InChI=1S/C31H28ClFN4O4/c1-14-16(6-5-9-23(14)37-29(39)18-7-4-8-20(32)26(18)36-30(37)40)24-21(33)13-19(28(34)38)27-25(24)17-11-10-15(31(2,3)41)12-22(17)35-27/h4-12,19,21,24,35,41H,13H2,1-3H3,(H2,34,38)(H,36,40)/t19?,21-,24-/m1/s1.
What are the key properties of (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide?
(3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide has a molecular weight of 575.04 g/mol, XLogP of 4.79, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide is sourced from PubChem (CID 129237347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).