(3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide

C31H32ClFN4O4 — CID 129237199

IUPAC(3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide
SMILESCc1c([C@H]2c3c([nH]c4c3CC[C@H](C(C)(C)O)C4)C(C(N)=O)C[C@H]2F)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O
InChIInChI=1S/C31H32ClFN4O4/c1-15-17(6-4-8-23(15)37-25(38)14-24-20(32)7-5-11-36(24)30(37)40)26-21(33)13-19(29(34)39)28-27(26)18-10-9-16(31(2,3)41)12-22(18)35-28/h4-8,11,14,16,19,21,26,35,41H,9-10,12-13H2,1-3H3,(H2,34,39)/t16-,19?,21+,26+/m0/s1
InChIKeyNLJRQGBRVLHFNH-YZZOWGFKSA-N
MW579.07 g/mol
LogP4.06
Rot. Bonds4

About (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide

(3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide (PubChem CID 129237199) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide.

Molecular Properties

Compound Name(3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide
PubChem CID129237199
Molecular FormulaC31H32ClFN4O4
Molecular Weight579.07 g/mol
Exact Mass578.21
IUPAC Name(3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide
SMILESCc1c([C@H]2c3c([nH]c4c3CC[C@H](C(C)(C)O)C4)C(C(N)=O)C[C@H]2F)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O
InChIInChI=1S/C31H32ClFN4O4/c1-15-17(6-4-8-23(15)37-25(38)14-24-20(32)7-5-11-36(24)30(37)40)26-21(33)13-19(29(34)39)28-27(26)18-10-9-16(31(2,3)41)12-22(18)35-28/h4-8,11,14,16,19,21,26,35,41H,9-10,12-13H2,1-3H3,(H2,34,39)/t16-,19?,21+,26+/m0/s1
InChIKeyNLJRQGBRVLHFNH-YZZOWGFKSA-N
XLogP4.06
TPSA122.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.07
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide with MolForge

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Related Compounds

4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide
CID 123876671
3-chloro-4-[3-(6,8-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide
CID 123926585
(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
(1S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-2,9-dihydro-1H-carbazole-1-carboxamide
CID 131977980
(7S)-3-fluoro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide
CID 129237322
(3R,4S,7S)-3-chloro-4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-4,5,6,7,8,9-hexahydro-3H-carbazole-1-carboxamide
CID 163561156
4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-cyano-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide
CID 149407985
N-[3-[(7S)-1-acetyl-3-chloro-7-(2-hydroxypropan-2-yl)-2,5,6,7,8,9-hexahydro-1H-carbazol-4-yl]-2-methylphenyl]acetamide
CID 163949322
3-chloro-4-[3-(5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
CID 123930147
(7S)-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 86582336
7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 154407267
4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-7-(2-methylpropanoylamino)-9H-carbazole-1-carboxamide
CID 123275987

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide?
The IUPAC name of (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide (CID 129237199) is (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide.
What is the SMILES notation for (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide?
The canonical SMILES for (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide is Cc1c([C@H]2c3c([nH]c4c3CC[C@H](C(C)(C)O)C4)C(C(N)=O)C[C@H]2F)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O.
What is the InChIKey of (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide?
The InChIKey is NLJRQGBRVLHFNH-YZZOWGFKSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-15-17(6-4-8-23(15)37-25(38)14-24-20(32)7-5-11-36(24)30(37)40)26-21(33)13-19(29(34)39)28-27(26)18-10-9-16(31(2,3)41)12-22(18)35-28/h4-8,11,14,16,19,21,26,35,41H,9-10,12-13H2,1-3H3,(H2,34,39)/t16-,19?,21+,26+/m0/s1.
What are the key properties of (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide?
(3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide has a molecular weight of 579.07 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide is sourced from PubChem (CID 129237199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).