N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide

C32H27ClFN3O3 — CID 42721259

IUPACN-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(Cc1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H27ClFN3O3/c1-3-29(36(20-21-9-5-4-6-10-21)31(38)22-13-16-24(40-2)17-14-22)30-35-28-12-8-7-11-25(28)32(39)37(30)23-15-18-27(34)26(33)19-23/h4-19,29H,3,20H2,1-2H3
InChIKeyBXYVSNPHCTXVNC-UHFFFAOYSA-N
MW556.04 g/mol
LogP6.98
Rot. Bonds8

About N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide

N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide (PubChem CID 42721259) has the molecular formula C32H27ClFN3O3 and a molecular weight of 556.04 g/mol. Its IUPAC name is N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
PubChem CID42721259
Molecular FormulaC32H27ClFN3O3
Molecular Weight556.04 g/mol
Exact Mass555.17
IUPAC NameN-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(Cc1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H27ClFN3O3/c1-3-29(36(20-21-9-5-4-6-10-21)31(38)22-13-16-24(40-2)17-14-22)30-35-28-12-8-7-11-25(28)32(39)37(30)23-15-18-27(34)26(33)19-23/h4-19,29H,3,20H2,1-2H3
InChIKeyBXYVSNPHCTXVNC-UHFFFAOYSA-N
XLogP6.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea
CID 42721265
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
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]-3,4,5-trimethoxy-N-(3-methylbutyl)benzamide
CID 42721240
N-benzyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]naphthalene-2-carboxamide
CID 5227003
4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide
CID 3969732
N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
CID 3891922
1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
CID 4292539
4-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719202
N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide
CID 42719284

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide?
The IUPAC name of N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide (CID 42721259) is N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide.
What is the SMILES notation for N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide?
The canonical SMILES for N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(Cc1ccccc1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide?
The InChIKey is BXYVSNPHCTXVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN3O3/c1-3-29(36(20-21-9-5-4-6-10-21)31(38)22-13-16-24(40-2)17-14-22)30-35-28-12-8-7-11-25(28)32(39)37(30)23-15-18-27(34)26(33)19-23/h4-19,29H,3,20H2,1-2H3.
What are the key properties of N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide?
N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide has a molecular weight of 556.04 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide is sourced from PubChem (CID 42721259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).