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

C31H25Cl2FN4O4 — CID 163890788

IUPAC(1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
SMILESCn1c(=O)n(-c2cccc(C3=C(Cl)C[C@H](C(N)=O)c4[nH]c5cc(C(C)(C)O)ccc5c43)c2Cl)c(=O)c2cccc(F)c21
InChIInChI=1S/C31H25Cl2FN4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-19(32)23(24(15)26)16-6-5-9-22(25(16)33)38-29(40)17-7-4-8-20(34)27(17)37(3)30(38)41/h4-12,18,36,42H,13H2,1-3H3,(H2,35,39)/t18-/m0/s1
InChIKeyQBISOEGZYXXDGS-SFHVURJKSA-N
MW607.47 g/mol
LogP5.16
Rot. Bonds4

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

(1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide (PubChem CID 163890788) has the molecular formula C31H25Cl2FN4O4 and a molecular weight of 607.47 g/mol. Its IUPAC name is (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide.

Molecular Properties

Compound Name(1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
PubChem CID163890788
Molecular FormulaC31H25Cl2FN4O4
Molecular Weight607.47 g/mol
Exact Mass606.12
IUPAC Name(1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
SMILESCn1c(=O)n(-c2cccc(C3=C(Cl)C[C@H](C(N)=O)c4[nH]c5cc(C(C)(C)O)ccc5c43)c2Cl)c(=O)c2cccc(F)c21
InChIInChI=1S/C31H25Cl2FN4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-19(32)23(24(15)26)16-6-5-9-22(25(16)33)38-29(40)17-7-4-8-20(34)27(17)37(3)30(38)41/h4-12,18,36,42H,13H2,1-3H3,(H2,35,39)/t18-/m0/s1
InChIKeyQBISOEGZYXXDGS-SFHVURJKSA-N
XLogP5.16
TPSA123.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide with MolForge

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Related Compounds

(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
3-fluoro-4-[3-(7-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
CID 134365684
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
(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-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
(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
(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
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;3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide;3-fluoro-4-[3-(8-fluoro-6-methyl-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-fluorene-1-carboxamide
CID 159908510
3-chloro-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 137429145
3-fluoro-7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(7-methyl-2,4-dioxo-1H-quinazolin-3-yl)phenyl]-9H-fluorene-1-carboxamide
CID 158565816
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
3-[3-[7-(2-hydroxypropan-2-yl)-4-oxo-5H-imidazo[1,2-a]quinoxalin-1-yl]-2-methylphenyl]-1-methylquinazoline-2,4-dione
CID 166071930

Frequently Asked Questions

What is the IUPAC name of (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide?
The IUPAC name of (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide (CID 163890788) is (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide.
What is the SMILES notation for (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide?
The canonical SMILES for (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide is Cn1c(=O)n(-c2cccc(C3=C(Cl)C[C@H](C(N)=O)c4[nH]c5cc(C(C)(C)O)ccc5c43)c2Cl)c(=O)c2cccc(F)c21.
What is the InChIKey of (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide?
The InChIKey is QBISOEGZYXXDGS-SFHVURJKSA-N. The full InChI is InChI=1S/C31H25Cl2FN4O4/c1-31(2,42)14-10-11-15-21(12-14)36-26-18(28(35)39)13-19(32)23(24(15)26)16-6-5-9-22(25(16)33)38-29(40)17-7-4-8-20(34)27(17)37(3)30(38)41/h4-12,18,36,42H,13H2,1-3H3,(H2,35,39)/t18-/m0/s1.
What are the key properties of (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide?
(1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide has a molecular weight of 607.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-chloro-4-[2-chloro-3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide is sourced from PubChem (CID 163890788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).