2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide

C20H20ClN3O3 — CID 42801602

IUPAC2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3cccnc3Cl)cc2CN(CC2CC2)C1=O
InChIInChI=1S/C20H20ClN3O3/c1-12-20(26)24(10-13-4-5-13)11-14-9-15(6-7-17(14)27-12)23-19(25)16-3-2-8-22-18(16)21/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,23,25)
InChIKeyWJYLYPWHWLGTHA-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.51
Rot. Bonds4

About 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide

2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide (PubChem CID 42801602) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide
PubChem CID42801602
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3cccnc3Cl)cc2CN(CC2CC2)C1=O
InChIInChI=1S/C20H20ClN3O3/c1-12-20(26)24(10-13-4-5-13)11-14-9-15(6-7-17(14)27-12)23-19(25)16-3-2-8-22-18(16)21/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,23,25)
InChIKeyWJYLYPWHWLGTHA-UHFFFAOYSA-N
XLogP3.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121227
[2-[[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 93124235
2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
7-amino-4-(cyclohexylmethyl)-2-methyl-5H-1,4-benzoxazepin-3-one
CID 46743664
2-fluoro-N-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124194
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124237
(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93120399
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801510
2,4-dimethoxy-N-[2-methyl-4-(3-methylbutyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42804150
2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124313

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide (CID 42801602) is 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide is CC1Oc2ccc(NC(=O)c3cccnc3Cl)cc2CN(CC2CC2)C1=O.
What is the InChIKey of 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide?
The InChIKey is WJYLYPWHWLGTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-12-20(26)24(10-13-4-5-13)11-14-9-15(6-7-17(14)27-12)23-19(25)16-3-2-8-22-18(16)21/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,23,25).
What are the key properties of 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide?
2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide has a molecular weight of 385.85 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 42801602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).