(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C16H15ClN2O2 — CID 61220289

IUPAC(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESNc1ccc(C(=O)N2CCOc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O2/c17-14-9-12(18)5-6-13(14)16(20)19-7-8-21-15-4-2-1-3-11(15)10-19/h1-6,9H,7-8,10,18H2
InChIKeyRWQCLZFITPIYPI-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.96
Rot. Bonds1

About (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 61220289) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID61220289
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESNc1ccc(C(=O)N2CCOc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O2/c17-14-9-12(18)5-6-13(14)16(20)19-7-8-21-15-4-2-1-3-11(15)10-19/h1-6,9H,7-8,10,18H2
InChIKeyRWQCLZFITPIYPI-UHFFFAOYSA-N
XLogP2.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 103764332
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
(5-amino-2-methyl-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61218384
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 104929654
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-methylphenyl)methanone
CID 79781770
(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150253
(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 81241112
(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 113226277
(4-chloro-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150659
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(5-iodothiophen-3-yl)methanone
CID 78949525

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 61220289) is (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is Nc1ccc(C(=O)N2CCOc3ccccc3C2)c(Cl)c1.
What is the InChIKey of (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is RWQCLZFITPIYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-14-9-12(18)5-6-13(14)16(20)19-7-8-21-15-4-2-1-3-11(15)10-19/h1-6,9H,7-8,10,18H2.
What are the key properties of (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 302.76 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 61220289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).