4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide

C31H25FN4O3 — CID 141366090

IUPAC4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2cc(F)ccc2c1=O
InChIInChI=1S/C31H25FN4O3/c1-16-19(5-4-6-26(16)36-15-34-24-14-18(32)8-10-22(24)30(36)38)20-11-12-23(29(33)37)28-27(20)21-9-7-17(31(2,3)39)13-25(21)35-28/h4-15,35,39H,1-3H3,(H2,33,37)
InChIKeyJEYZUBHIKQFHMO-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.46
Rot. Bonds4

About 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide

4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide (PubChem CID 141366090) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
PubChem CID141366090
Molecular FormulaC31H25FN4O3
Molecular Weight520.56 g/mol
Exact Mass520.19
IUPAC Name4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2cc(F)ccc2c1=O
InChIInChI=1S/C31H25FN4O3/c1-16-19(5-4-6-26(16)36-15-34-24-14-18(32)8-10-22(24)30(36)38)20-11-12-23(29(33)37)28-27(20)21-9-7-17(31(2,3)39)13-25(21)35-28/h4-15,35,39H,1-3H3,(H2,33,37)
InChIKeyJEYZUBHIKQFHMO-UHFFFAOYSA-N
XLogP5.46
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide (CID 141366090) is 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide is Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2cc(F)ccc2c1=O.
What is the InChIKey of 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?
The InChIKey is JEYZUBHIKQFHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3/c1-16-19(5-4-6-26(16)36-15-34-24-14-18(32)8-10-22(24)30(36)38)20-11-12-23(29(33)37)28-27(20)21-9-7-17(31(2,3)39)13-25(21)35-28/h4-15,35,39H,1-3H3,(H2,33,37).
What are the key properties of 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 141366090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).