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

C31H31ClF2N4O4 — CID 123926585

IUPAC3-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
SMILESCc1c(C2c3c([nH]c4c3CCC(C(C)(C)O)C4)C(C(N)=O)CC2Cl)cccc1-n1c(=O)[nH]c2c(F)cc(F)cc2c1=O
InChIInChI=1S/C31H31ClF2N4O4/c1-13-16(5-4-6-23(13)38-29(40)19-10-15(33)11-21(34)26(19)37-30(38)41)24-20(32)12-18(28(35)39)27-25(24)17-8-7-14(31(2,3)42)9-22(17)36-27/h4-6,10-11,14,18,20,24,36,42H,7-9,12H2,1-3H3,(H2,35,39)(H,37,41)
InChIKeyMLDISVLOTQLKGP-UHFFFAOYSA-N
MW597.06 g/mol
LogP4.18
Rot. Bonds4

About 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

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 (PubChem CID 123926585) has the molecular formula C31H31ClF2N4O4 and a molecular weight of 597.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID123926585
Molecular FormulaC31H31ClF2N4O4
Molecular Weight597.06 g/mol
Exact Mass596.20
IUPAC Name3-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
SMILESCc1c(C2c3c([nH]c4c3CCC(C(C)(C)O)C4)C(C(N)=O)CC2Cl)cccc1-n1c(=O)[nH]c2c(F)cc(F)cc2c1=O
InChIInChI=1S/C31H31ClF2N4O4/c1-13-16(5-4-6-23(13)38-29(40)19-10-15(33)11-21(34)26(19)37-30(38)41)24-20(32)12-18(28(35)39)27-25(24)17-8-7-14(31(2,3)42)9-22(17)36-27/h4-6,10-11,14,18,20,24,36,42H,7-9,12H2,1-3H3,(H2,35,39)(H,37,41)
InChIKeyMLDISVLOTQLKGP-UHFFFAOYSA-N
XLogP4.18
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.06
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C2c3c([nH]c4c3CCC(C(C)(C)O)C4)C(C(N)=O)CC2Cl)cccc1-n1c(=O)[nH]c2c(F)cc(F)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is MLDISVLOTQLKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N4O4/c1-13-16(5-4-6-23(13)38-29(40)19-10-15(33)11-21(34)26(19)37-30(38)41)24-20(32)12-18(28(35)39)27-25(24)17-8-7-14(31(2,3)42)9-22(17)36-27/h4-6,10-11,14,18,20,24,36,42H,7-9,12H2,1-3H3,(H2,35,39)(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 597.06 g/mol, XLogP of 4.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123926585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).