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

C31H32ClFN4O4 — CID 123876671

IUPAC4-[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
SMILESCc1c(C2c3c([nH]c4c3CCC(C(C)(C)O)C4)C(C(N)=O)CC2F)cccc1-n1c(=O)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C31H32ClFN4O4/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)
InChIKeyBFQAOJIMIURZJA-UHFFFAOYSA-N
MW579.07 g/mol
LogP4.29
Rot. Bonds4

About 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

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 (PubChem CID 123876671) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123876671
Molecular FormulaC31H32ClFN4O4
Molecular Weight579.07 g/mol
Exact Mass578.21
IUPAC Name4-[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
SMILESCc1c(C2c3c([nH]c4c3CCC(C(C)(C)O)C4)C(C(N)=O)CC2F)cccc1-n1c(=O)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C31H32ClFN4O4/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)
InChIKeyBFQAOJIMIURZJA-UHFFFAOYSA-N
XLogP4.29
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.07
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C2c3c([nH]c4c3CCC(C(C)(C)O)C4)C(C(N)=O)CC2F)cccc1-n1c(=O)[nH]c2c(Cl)cccc2c1=O.
What is the InChIKey of 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?
The InChIKey is BFQAOJIMIURZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/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).
What are the key properties of 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?
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 has a molecular weight of 579.07 g/mol, XLogP of 4.29, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123876671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).