(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C16H13ClFNO2 — CID 61150401

IUPAC(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCOc2ccccc2C1
InChIInChI=1S/C16H13ClFNO2/c17-12-5-6-14(18)13(9-12)16(20)19-7-8-21-15-4-2-1-3-11(15)10-19/h1-6,9H,7-8,10H2
InChIKeyOSPQKPNPVIWEHO-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.51
Rot. Bonds1

About (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 61150401) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID61150401
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCOc2ccccc2C1
InChIInChI=1S/C16H13ClFNO2/c17-12-5-6-14(18)13(9-12)16(20)19-7-8-21-15-4-2-1-3-11(15)10-19/h1-6,9H,7-8,10H2
InChIKeyOSPQKPNPVIWEHO-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 103764332
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
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61220289
(4-chloro-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150659
(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150253
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 113226277
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63190582
(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-fluorophenyl)methanone
CID 110639427

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 61150401) is (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is O=C(c1cc(Cl)ccc1F)N1CCOc2ccccc2C1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is OSPQKPNPVIWEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-12-5-6-14(18)13(9-12)16(20)19-7-8-21-15-4-2-1-3-11(15)10-19/h1-6,9H,7-8,10H2.
What are the key properties of (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 305.74 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 61150401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).