trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide

C18H15ClN2O3 — CID 97011127

IUPACtrans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide
SMILESO=C1COc2ccc(NC(=O)[C@H]3C[C@@H]3c3cccc(Cl)c3)cc2N1
InChIInChI=1S/C18H15ClN2O3/c19-11-3-1-2-10(6-11)13-8-14(13)18(23)20-12-4-5-16-15(7-12)21-17(22)9-24-16/h1-7,13-14H,8-9H2,(H,20,23)(H,21,22)/t13-,14+/m1/s1
InChIKeyXPNZLWUDAVWCFJ-KGLIPLIRSA-N
MW342.78 g/mol
LogP3.41
Rot. Bonds3

About trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide (PubChem CID 97011127) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide
PubChem CID97011127
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Nametrans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide
SMILESO=C1COc2ccc(NC(=O)[C@H]3C[C@@H]3c3cccc(Cl)c3)cc2N1
InChIInChI=1S/C18H15ClN2O3/c19-11-3-1-2-10(6-11)13-8-14(13)18(23)20-12-4-5-16-15(7-12)21-17(22)9-24-16/h1-7,13-14H,8-9H2,(H,20,23)(H,21,22)/t13-,14+/m1/s1
InChIKeyXPNZLWUDAVWCFJ-KGLIPLIRSA-N
XLogP3.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 124857089
cis-(1R,2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564776
(2S)-4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)azetidine-2-carboxamide
CID 59802652
(1S)-2-(3-chlorophenyl)-N-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
CID 175979811
trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382
cis-(1S,2R)-N-[3-chloro-4-(hydroxymethyl)phenyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 99777919
N-(3-chlorophenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344996
1-(3-chlorophenyl)-5-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
CID 166201309
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51314074
N-(3-acetamido-4-methoxyphenyl)-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 49159062
3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 51153528
3-hydroxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 145472125

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide (CID 97011127) is trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide is O=C1COc2ccc(NC(=O)[C@H]3C[C@@H]3c3cccc(Cl)c3)cc2N1.
What is the InChIKey of trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide?
The InChIKey is XPNZLWUDAVWCFJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-11-3-1-2-10(6-11)13-8-14(13)18(23)20-12-4-5-16-15(7-12)21-17(22)9-24-16/h1-7,13-14H,8-9H2,(H,20,23)(H,21,22)/t13-,14+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide has a molecular weight of 342.78 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97011127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).