4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide

C34H32FN5O3 — CID 167096586

IUPAC4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3c2C=C(c2cnn(CC(C)(C)O)c2)CCC3)cccc1-n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C34H32FN5O3/c1-20-24(7-5-9-31(20)40-19-37-30-13-10-23(35)15-29(30)33(40)42)26-11-12-27(32(36)41)25-8-4-6-21(14-28(25)26)22-16-38-39(17-22)18-34(2,3)43/h5,7,9-17,19,43H,4,6,8,18H2,1-3H3,(H2,36,41)
InChIKeyIZXHRDFCXZVOJZ-UHFFFAOYSA-N
MW577.66 g/mol
LogP5.44
Rot. Bonds6

About 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide

4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide (PubChem CID 167096586) has the molecular formula C34H32FN5O3 and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide.

Molecular Properties

Compound Name4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide
PubChem CID167096586
Molecular FormulaC34H32FN5O3
Molecular Weight577.66 g/mol
Exact Mass577.25
IUPAC Name4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide
SMILESCc1c(-c2ccc(C(N)=O)c3c2C=C(c2cnn(CC(C)(C)O)c2)CCC3)cccc1-n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C34H32FN5O3/c1-20-24(7-5-9-31(20)40-19-37-30-13-10-23(35)15-29(30)33(40)42)26-11-12-27(32(36)41)25-8-4-6-21(14-28(25)26)22-16-38-39(17-22)18-34(2,3)43/h5,7,9-17,19,43H,4,6,8,18H2,1-3H3,(H2,36,41)
InChIKeyIZXHRDFCXZVOJZ-UHFFFAOYSA-N
XLogP5.44
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-1H-indole-7-carboxamide
CID 121293860
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366015
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366090
5-[3-(8-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-3-(2-hydroxypropan-2-yl)-9H-indeno[2,1-c]pyridine-8-carboxamide
CID 158560035
7-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-5-[(4-methoxyphenyl)methoxy]-1,2-dimethyl-3H-indene-4-carboxamide
CID 146914587
3-N-methyl-5-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-indeno[2,1-c]pyridine-3,8-dicarboxamide
CID 159956886
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293780
7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9-propan-2-ylcarbazole-1-carboxamide
CID 171457679
4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-pyrimidin-5-yl-1H-indole-7-carboxamide
CID 86763132
7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide
CID 157100775
3-N,3-N-dimethyl-5-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-pyrido[3,4-b]indole-3,8-dicarboxamide
CID 70652011
ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate
CID 123553899

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide?
The IUPAC name of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide (CID 167096586) is 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide.
What is the SMILES notation for 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide?
The canonical SMILES for 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide is Cc1c(-c2ccc(C(N)=O)c3c2C=C(c2cnn(CC(C)(C)O)c2)CCC3)cccc1-n1cnc2ccc(F)cc2c1=O.
What is the InChIKey of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide?
The InChIKey is IZXHRDFCXZVOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O3/c1-20-24(7-5-9-31(20)40-19-37-30-13-10-23(35)15-29(30)33(40)42)26-11-12-27(32(36)41)25-8-4-6-21(14-28(25)26)22-16-38-39(17-22)18-34(2,3)43/h5,7,9-17,19,43H,4,6,8,18H2,1-3H3,(H2,36,41).
What are the key properties of 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide?
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide is sourced from PubChem (CID 167096586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).