N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide

C27H25BrFN3O2 — CID 42715967

IUPACN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(F)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C27H25BrFN3O2/c1-17(2)16-31(26(33)19-8-12-21(29)13-9-19)18(3)25-30-24-7-5-4-6-23(24)27(34)32(25)22-14-10-20(28)11-15-22/h4-15,17-18H,16H2,1-3H3
InChIKeyPWVVWBLWSRZWIK-UHFFFAOYSA-N
MW522.42 g/mol
LogP6.15
Rot. Bonds6

About N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 42715967) has the molecular formula C27H25BrFN3O2 and a molecular weight of 522.42 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide
PubChem CID42715967
Molecular FormulaC27H25BrFN3O2
Molecular Weight522.42 g/mol
Exact Mass521.11
IUPAC NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccc(F)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C27H25BrFN3O2/c1-17(2)16-31(26(33)19-8-12-21(29)13-9-19)18(3)25-30-24-7-5-4-6-23(24)27(34)32(25)22-14-10-20(28)11-15-22/h4-15,17-18H,16H2,1-3H3
InChIKeyPWVVWBLWSRZWIK-UHFFFAOYSA-N
XLogP6.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.42
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950
4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 3894886
4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 5196601
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42716330
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)benzamide
CID 4014746
4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42727890
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N,3-dimethylbutanamide
CID 42716375
N-[2-(dimethylamino)acetyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-phenylbenzamide
CID 58653712
N-benzyl-N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]naphthalene-1-carboxamide
CID 42715988
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)benzamide
CID 42717218
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 42718827

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide (CID 42715967) is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide is CC(C)CN(C(=O)c1ccc(F)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
The InChIKey is PWVVWBLWSRZWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN3O2/c1-17(2)16-31(26(33)19-8-12-21(29)13-9-19)18(3)25-30-24-7-5-4-6-23(24)27(34)32(25)22-14-10-20(28)11-15-22/h4-15,17-18H,16H2,1-3H3.
What are the key properties of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 522.42 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42715967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).