N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide

C16H20BrN3O2 — CID 136581509

IUPACN-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
SMILESCC1C(=O)NCCCN1C(=O)N[C@@H]1C[C@H]1c1ccccc1Br
InChIInChI=1S/C16H20BrN3O2/c1-10-15(21)18-7-4-8-20(10)16(22)19-14-9-12(14)11-5-2-3-6-13(11)17/h2-3,5-6,10,12,14H,4,7-9H2,1H3,(H,18,21)(H,19,22)/t10?,12-,14+/m0/s1
InChIKeyYJBRQWNRVXYPAG-BNPZDMCGSA-N
MW366.26 g/mol
LogP2.22
Rot. Bonds2

About N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide

N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 136581509) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID136581509
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC NameN-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
SMILESCC1C(=O)NCCCN1C(=O)N[C@@H]1C[C@H]1c1ccccc1Br
InChIInChI=1S/C16H20BrN3O2/c1-10-15(21)18-7-4-8-20(10)16(22)19-14-9-12(14)11-5-2-3-6-13(11)17/h2-3,5-6,10,12,14H,4,7-9H2,1H3,(H,18,21)(H,19,22)/t10?,12-,14+/m0/s1
InChIKeyYJBRQWNRVXYPAG-BNPZDMCGSA-N
XLogP2.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one
CID 166287330
N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-4-methylbenzamide
CID 100649749
N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-(4-methylphenyl)acetamide
CID 166359384
N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 120665870
(2S)-N-[2-(4-cyanophenoxy)ethyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
CID 124623151
N-(3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 141012271
(2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 95759868
(3S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one
CID 136588024
1-[2-(2-bromophenyl)-3-oxopiperazin-1-yl]-2-(4-methylphenyl)ethane-1,2-dione
CID 75396699
(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
CID 124842975
1-[(1S,2R)-2-(2-bromophenyl)cyclopropyl]-3-[(2R)-4-hydroxy-2-methylbutyl]urea
CID 95934166
2-methyl-1-[(2-oxopiperidin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79382968

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide (CID 136581509) is N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide is CC1C(=O)NCCCN1C(=O)N[C@@H]1C[C@H]1c1ccccc1Br.
What is the InChIKey of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is YJBRQWNRVXYPAG-BNPZDMCGSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-10-15(21)18-7-4-8-20(10)16(22)19-14-9-12(14)11-5-2-3-6-13(11)17/h2-3,5-6,10,12,14H,4,7-9H2,1H3,(H,18,21)(H,19,22)/t10?,12-,14+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide?
N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 366.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(2-bromophenyl)cyclopropyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 136581509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).