(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone

C20H22ClNO3 — CID 166331484

IUPAC(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCOc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C20H22ClNO3/c1-14(2)13-25-18-6-3-15(4-7-18)20(23)22-9-10-24-19-8-5-17(21)11-16(19)12-22/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyXFQIWPMMRPTFSC-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.41
Rot. Bonds4

About (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone

(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone (PubChem CID 166331484) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
PubChem CID166331484
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)N2CCOc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C20H22ClNO3/c1-14(2)13-25-18-6-3-15(4-7-18)20(23)22-9-10-24-19-8-5-17(21)11-16(19)12-22/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyXFQIWPMMRPTFSC-UHFFFAOYSA-N
XLogP4.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97198449
2-[2-[(3-chlorophenoxy)methyl]-4-[4-(2-methylpropoxy)benzoyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132774191
7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125435352
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726104
[4-(furan-2-carbonyl)piperazin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 38911250
7-chloro-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46997360
2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
CID 50833051
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone
CID 173109891
N-[4-(2-methylpropoxy)phenyl]-2-[4-(morpholine-4-carbonyl)anilino]acetamide
CID 54832218

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone (CID 166331484) is (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone is CC(C)COc1ccc(C(=O)N2CCOc3ccc(Cl)cc3C2)cc1.
What is the InChIKey of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone?
The InChIKey is XFQIWPMMRPTFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-14(2)13-25-18-6-3-15(4-7-18)20(23)22-9-10-24-19-8-5-17(21)11-16(19)12-22/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone?
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone has a molecular weight of 359.85 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 166331484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).