3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide

C29H22BrN3O3 — CID 139779531

IUPAC3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(=O)n(Cc3ccc(Br)cc3)cnc2c1
InChIInChI=1S/C29H22BrN3O3/c30-23-9-6-20(7-10-23)17-33-19-31-27-16-22(8-15-26(27)29(33)35)28(34)32-24-11-13-25(14-12-24)36-18-21-4-2-1-3-5-21/h1-16,19H,17-18H2,(H,32,34)
InChIKeySKAJUNXSODAEQW-UHFFFAOYSA-N
MW540.42 g/mol
LogP6.04
Rot. Bonds7

About 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide

3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide (PubChem CID 139779531) has the molecular formula C29H22BrN3O3 and a molecular weight of 540.42 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide
PubChem CID139779531
Molecular FormulaC29H22BrN3O3
Molecular Weight540.42 g/mol
Exact Mass539.08
IUPAC Name3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(=O)n(Cc3ccc(Br)cc3)cnc2c1
InChIInChI=1S/C29H22BrN3O3/c30-23-9-6-20(7-10-23)17-33-19-31-27-16-22(8-15-26(27)29(33)35)28(34)32-24-11-13-25(14-12-24)36-18-21-4-2-1-3-5-21/h1-16,19H,17-18H2,(H,32,34)
InChIKeySKAJUNXSODAEQW-UHFFFAOYSA-N
XLogP6.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.42
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-N-(4-phenylmethoxyphenyl)-3-(pyridin-2-ylmethyl)quinazoline-7-carboxamide
CID 139779480
3-benzyl-7-bromoquinazolin-4-one
CID 23158166
N-hydroxy-4-oxo-3-[(3-phenylmethoxyphenyl)methyl]quinazoline-6-carboxamide
CID 118901622
benzyl N-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]carbamate
CID 25157579
N-(4-phenylmethoxyphenyl)-1,3-benzoxazole-5-carboxamide
CID 110388232
4-[(2-methylimidazol-1-yl)methyl]-N-(4-phenylmethoxyphenyl)benzamide
CID 43922241
3-benzyl-7-hydrazinylquinazolin-4-one
CID 69437236
1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602924
2-(4-bromophenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 1343788
5-bromo-2-chloro-N-(4-phenylmethoxyphenyl)benzamide
CID 2953641
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
methyl 2-[4-[(3-benzylimidazo[4,5-b]pyridine-6-carbonyl)amino]phenoxy]acetate
CID 175641787

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide (CID 139779531) is 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(=O)n(Cc3ccc(Br)cc3)cnc2c1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide?
The InChIKey is SKAJUNXSODAEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O3/c30-23-9-6-20(7-10-23)17-33-19-31-27-16-22(8-15-26(27)29(33)35)28(34)32-24-11-13-25(14-12-24)36-18-21-4-2-1-3-5-21/h1-16,19H,17-18H2,(H,32,34).
What are the key properties of 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide?
3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide has a molecular weight of 540.42 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide is sourced from PubChem (CID 139779531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).