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

C33H29FN4O4 — CID 86580693

IUPAC4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide
SMILESCc1cc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c2c1-c1cccc(-n2c(=O)c3cccc(F)c3n(C)c2=O)c1C
InChIInChI=1S/C33H29FN4O4/c1-16-14-22(30(35)39)28-27(20-13-12-18(33(3,4)42)15-24(20)36-28)26(16)19-8-7-11-25(17(19)2)38-31(40)21-9-6-10-23(34)29(21)37(5)32(38)41/h6-15,36,42H,1-5H3,(H2,35,39)
InChIKeyDYOZBZNVCJZQTG-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.07
Rot. Bonds4

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

4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide (PubChem CID 86580693) has the molecular formula C33H29FN4O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide
PubChem CID86580693
Molecular FormulaC33H29FN4O4
Molecular Weight564.62 g/mol
Exact Mass564.22
IUPAC Name4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide
SMILESCc1cc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c2c1-c1cccc(-n2c(=O)c3cccc(F)c3n(C)c2=O)c1C
InChIInChI=1S/C33H29FN4O4/c1-16-14-22(30(35)39)28-27(20-13-12-18(33(3,4)42)15-24(20)36-28)26(16)19-8-7-11-25(17(19)2)38-31(40)21-9-6-10-23(34)29(21)37(5)32(38)41/h6-15,36,42H,1-5H3,(H2,35,39)
InChIKeyDYOZBZNVCJZQTG-UHFFFAOYSA-N
XLogP5.07
TPSA123.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide?
The IUPAC name of 4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide (CID 86580693) is 4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide is Cc1cc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c2c1-c1cccc(-n2c(=O)c3cccc(F)c3n(C)c2=O)c1C.
What is the InChIKey of 4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide?
The InChIKey is DYOZBZNVCJZQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4/c1-16-14-22(30(35)39)28-27(20-13-12-18(33(3,4)42)15-24(20)36-28)26(16)19-8-7-11-25(17(19)2)38-31(40)21-9-6-10-23(34)29(21)37(5)32(38)41/h6-15,36,42H,1-5H3,(H2,35,39).
What are the key properties of 4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide?
4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide has a molecular weight of 564.62 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-9H-carbazole-1-carboxamide is sourced from PubChem (CID 86580693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).