N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C23H17BrFN3O2 — CID 135938102

IUPACN-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESO=C(c1ccc(F)cc1Br)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H17BrFN3O2/c24-19-12-16(25)10-11-17(19)23(30)28(13-15-6-2-1-3-7-15)14-21-26-20-9-5-4-8-18(20)22(29)27-21/h1-12H,13-14H2,(H,26,27,29)
InChIKeyRXHCNURPGKXNBH-UHFFFAOYSA-N
MW466.31 g/mol
LogP4.67
Rot. Bonds5

About N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135938102) has the molecular formula C23H17BrFN3O2 and a molecular weight of 466.31 g/mol. Its IUPAC name is N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID135938102
Molecular FormulaC23H17BrFN3O2
Molecular Weight466.31 g/mol
Exact Mass465.05
IUPAC NameN-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESO=C(c1ccc(F)cc1Br)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H17BrFN3O2/c24-19-12-16(25)10-11-17(19)23(30)28(13-15-6-2-1-3-7-15)14-21-26-20-9-5-4-8-18(20)22(29)27-21/h1-12H,13-14H2,(H,26,27,29)
InChIKeyRXHCNURPGKXNBH-UHFFFAOYSA-N
XLogP4.67
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478220
N-benzyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478145
N-benzyl-2-(3-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738129
N-benzyl-2-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738056
N-benzyl-2,5-dichloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738069
N-benzyl-2-(difluoromethoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738144
3-chloro-N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135429004
N-butyl-2,4-difluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135569960
N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738052
N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135881882
1-[(4-fluorophenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
CID 135429162
N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135910063

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135938102) is N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is O=C(c1ccc(F)cc1Br)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is RXHCNURPGKXNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3O2/c24-19-12-16(25)10-11-17(19)23(30)28(13-15-6-2-1-3-7-15)14-21-26-20-9-5-4-8-18(20)22(29)27-21/h1-12H,13-14H2,(H,26,27,29).
What are the key properties of N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 466.31 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135938102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).