(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

C31H32F2N4O4 — CID 129236969

IUPAC(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
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/C31H32F2N4O4/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/h4-9,15,19,21,24,35,41H,10-13H2,1-3H3,(H2,34,38)(H,36,40)/t15-,19?,21?,24?/m0/s1
InChIKeyWITJOMQQSAYLFC-YLHPUUKRSA-N
MW562.62 g/mol
LogP3.77
Rot. Bonds4

About (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

(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 (PubChem CID 129236969) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 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)-2,3,4,5,6,7,8,9-octahydro-1H-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)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide
PubChem CID129236969
Molecular FormulaC31H32F2N4O4
Molecular Weight562.62 g/mol
Exact Mass562.24
IUPAC Name(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
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/C31H32F2N4O4/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/h4-9,15,19,21,24,35,41H,10-13H2,1-3H3,(H2,34,38)(H,36,40)/t15-,19?,21?,24?/m0/s1
InChIKeyWITJOMQQSAYLFC-YLHPUUKRSA-N
XLogP3.77
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 53.77
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)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide with MolForge

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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)-2,3,4,5,6,7,8,9-octahydro-1H-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)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide (CID 129236969) is (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.
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)-2,3,4,5,6,7,8,9-octahydro-1H-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)-2,3,4,5,6,7,8,9-octahydro-1H-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)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide?
The InChIKey is WITJOMQQSAYLFC-YLHPUUKRSA-N. The full InChI is InChI=1S/C31H32F2N4O4/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/h4-9,15,19,21,24,35,41H,10-13H2,1-3H3,(H2,34,38)(H,36,40)/t15-,19?,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)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide?
(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 has a molecular weight of 562.62 g/mol, XLogP of 3.77, 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)-2,3,4,5,6,7,8,9-octahydro-1H-carbazole-1-carboxamide is sourced from PubChem (CID 129236969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).