cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide

C21H22N2O3 — CID 155164365

IUPACcis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
SMILESCN1C(=O)C(NC(=O)[C@@H]2C[C@H]2Cc2ccccc2)COc2ccccc21
InChIInChI=1S/C21H22N2O3/c1-23-18-9-5-6-10-19(18)26-13-17(21(23)25)22-20(24)16-12-15(16)11-14-7-3-2-4-8-14/h2-10,15-17H,11-13H2,1H3,(H,22,24)/t15-,16-,17?/m1/s1
InChIKeyASIFBAKZHFOGHR-YNPPLXCJSA-N
MW350.42 g/mol
LogP2.41
Rot. Bonds4

About cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide (PubChem CID 155164365) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
PubChem CID155164365
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namecis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
SMILESCN1C(=O)C(NC(=O)[C@@H]2C[C@H]2Cc2ccccc2)COc2ccccc21
InChIInChI=1S/C21H22N2O3/c1-23-18-9-5-6-10-19(18)26-13-17(21(23)25)22-20(24)16-12-15(16)11-14-7-3-2-4-8-14/h2-10,15-17H,11-13H2,1H3,(H,22,24)/t15-,16-,17?/m1/s1
InChIKeyASIFBAKZHFOGHR-YNPPLXCJSA-N
XLogP2.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide (CID 155164365) is cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide is CN1C(=O)C(NC(=O)[C@@H]2C[C@H]2Cc2ccccc2)COc2ccccc21.
What is the InChIKey of cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide?
The InChIKey is ASIFBAKZHFOGHR-YNPPLXCJSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-23-18-9-5-6-10-19(18)26-13-17(21(23)25)22-20(24)16-12-15(16)11-14-7-3-2-4-8-14/h2-10,15-17H,11-13H2,1H3,(H,22,24)/t15-,16-,17?/m1/s1.
What are the key properties of cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 155164365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).