(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

C31H30F2N4O4 — CID 129237322

IUPAC(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
SMILESCc1c(C2c3c([nH]c4c3CC[C@H](C(C)(C)O)C4)C(C(N)=O)=CC2F)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C31H30F2N4O4/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/h4-9,13,15,21,24,35,41H,10-12H2,1-3H3,(H2,34,38)(H,36,40)/t15-,21?,24?/m0/s1
InChIKeyIPCXLYHPTZYWPV-RZJRRJPXSA-N
MW560.60 g/mol
LogP3.68
Rot. Bonds4

About (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

(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 (PubChem CID 129237322) has the molecular formula C31H30F2N4O4 and a molecular weight of 560.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129237322
Molecular FormulaC31H30F2N4O4
Molecular Weight560.60 g/mol
Exact Mass560.22
IUPAC Name(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
SMILESCc1c(C2c3c([nH]c4c3CC[C@H](C(C)(C)O)C4)C(C(N)=O)=CC2F)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C31H30F2N4O4/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/h4-9,13,15,21,24,35,41H,10-12H2,1-3H3,(H2,34,38)(H,36,40)/t15-,21?,24?/m0/s1
InChIKeyIPCXLYHPTZYWPV-RZJRRJPXSA-N
XLogP3.68
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(7S)-3-fluoro-4-[3-(8-fluoro-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 129236969
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,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
(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
(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
7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 141366296
7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 154407267
8-fluoro-3-[3-[7-(2-hydroxypropan-2-yl)-2-methyl-4-oxo-5H-pyrrolo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1H-quinazoline-2,4-dione
CID 176904439
(7S)-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-fluorene-1-carboxamide;4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-3-fluoro-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide;4-[3-(8-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-fluorene-1-carboxamide;(7S)-3-fluoro-4-[3-[8-fluoro-2,4-dioxo-1-(trideuteriomethyl)quinazolin-3-yl]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-fluorene-1-carboxamide;methane
CID 159208770
3-fluoro-4-(3-formamido-2-methylphenyl)-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 129237159

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C2c3c([nH]c4c3CC[C@H](C(C)(C)O)C4)C(C(N)=O)=CC2F)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O.
What is the InChIKey of (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?
The InChIKey is IPCXLYHPTZYWPV-RZJRRJPXSA-N. The full InChI is InChI=1S/C31H30F2N4O4/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/h4-9,13,15,21,24,35,41H,10-12H2,1-3H3,(H2,34,38)(H,36,40)/t15-,21?,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 560.60 g/mol, XLogP of 3.68, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129237322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).