N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide

C32H35ClFN3O5 — CID 42721240

IUPACN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCC(C)C)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H35ClFN3O5/c1-7-26(36(15-14-19(2)3)31(38)20-16-27(40-4)29(42-6)28(17-20)41-5)30-35-25-11-9-8-10-22(25)32(39)37(30)21-12-13-24(34)23(33)18-21/h8-13,16-19,26H,7,14-15H2,1-6H3
InChIKeyKQTAZCWFOPFSLG-UHFFFAOYSA-N
MW596.10 g/mol
LogP6.84
Rot. Bonds11

About N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 42721240) has the molecular formula C32H35ClFN3O5 and a molecular weight of 596.10 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide
PubChem CID42721240
Molecular FormulaC32H35ClFN3O5
Molecular Weight596.10 g/mol
Exact Mass595.22
IUPAC NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCC(C)C)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H35ClFN3O5/c1-7-26(36(15-14-19(2)3)31(38)20-16-27(40-4)29(42-6)28(17-20)41-5)30-35-25-11-9-8-10-22(25)32(39)37(30)21-12-13-24(34)23(33)18-21/h8-13,16-19,26H,7,14-15H2,1-6H3
InChIKeyKQTAZCWFOPFSLG-UHFFFAOYSA-N
XLogP6.84
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.10
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-4-methoxybenzamide
CID 42721144
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 42721170
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclobutanecarboxamide
CID 42721247
N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
CID 42721259
4-tert-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3331306
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42721218
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 42721216
N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methyl-N-(3-methylbutyl)butanamide
CID 42721102
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
CID 42721196
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
CID 42721209
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylpentanamide
CID 42721110

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide (CID 42721240) is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCC(C)C)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is KQTAZCWFOPFSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN3O5/c1-7-26(36(15-14-19(2)3)31(38)20-16-27(40-4)29(42-6)28(17-20)41-5)30-35-25-11-9-8-10-22(25)32(39)37(30)21-12-13-24(34)23(33)18-21/h8-13,16-19,26H,7,14-15H2,1-6H3.
What are the key properties of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide?
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 596.10 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 42721240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).