1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide

C21H21BrN2O3 — CID 46541438

IUPAC1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
SMILESCC1Oc2ccc(NC(=O)C3(c4ccc(Br)cc4)CCCC3)cc2NC1=O
InChIInChI=1S/C21H21BrN2O3/c1-13-19(25)24-17-12-16(8-9-18(17)27-13)23-20(26)21(10-2-3-11-21)14-4-6-15(22)7-5-14/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,26)(H,24,25)
InChIKeyZNAKZQWXEBIORP-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.62
Rot. Bonds3

About 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide

1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide (PubChem CID 46541438) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
PubChem CID46541438
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
SMILESCC1Oc2ccc(NC(=O)C3(c4ccc(Br)cc4)CCCC3)cc2NC1=O
InChIInChI=1S/C21H21BrN2O3/c1-13-19(25)24-17-12-16(8-9-18(17)27-13)23-20(26)21(10-2-3-11-21)14-4-6-15(22)7-5-14/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,26)(H,24,25)
InChIKeyZNAKZQWXEBIORP-UHFFFAOYSA-N
XLogP4.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811306
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811307
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]adamantane-1-carboxamide
CID 30035082
5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide
CID 35576314
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide
CID 75206732
5-chloro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 46516497
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
4-bromo-2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18090700
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide (CID 46541438) is 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide is CC1Oc2ccc(NC(=O)C3(c4ccc(Br)cc4)CCCC3)cc2NC1=O.
What is the InChIKey of 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide?
The InChIKey is ZNAKZQWXEBIORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-13-19(25)24-17-12-16(8-9-18(17)27-13)23-20(26)21(10-2-3-11-21)14-4-6-15(22)7-5-14/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide?
1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide has a molecular weight of 429.31 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 46541438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).