(2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C17H17ClN2O3 — CID 118757820

IUPAC(2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCOc1ccc2c(c1)OC(C)CN(C(=O)c1ccnc(Cl)c1)C2
InChIInChI=1S/C17H17ClN2O3/c1-11-9-20(17(21)12-5-6-19-16(18)7-12)10-13-3-4-14(22-2)8-15(13)23-11/h3-8,11H,9-10H2,1-2H3
InChIKeyVCZCRCWORBNQLQ-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.17
Rot. Bonds2

About (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

(2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 118757820) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID118757820
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name(2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCOc1ccc2c(c1)OC(C)CN(C(=O)c1ccnc(Cl)c1)C2
InChIInChI=1S/C17H17ClN2O3/c1-11-9-20(17(21)12-5-6-19-16(18)7-12)10-13-3-4-14(22-2)8-15(13)23-11/h3-8,11H,9-10H2,1-2H3
InChIKeyVCZCRCWORBNQLQ-UHFFFAOYSA-N
XLogP3.17
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 118757820) is (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is COc1ccc2c(c1)OC(C)CN(C(=O)c1ccnc(Cl)c1)C2.
What is the InChIKey of (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is VCZCRCWORBNQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-11-9-20(17(21)12-5-6-19-16(18)7-12)10-13-3-4-14(22-2)8-15(13)23-11/h3-8,11H,9-10H2,1-2H3.
What are the key properties of (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 332.79 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 118757820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).