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

C14H12ClNO3 — CID 113226277

IUPAC(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1ccc(Cl)o1)N1CCOc2ccccc2C1
InChIInChI=1S/C14H12ClNO3/c15-13-6-5-12(19-13)14(17)16-7-8-18-11-4-2-1-3-10(11)9-16/h1-6H,7-9H2
InChIKeyPAZNBVXBSZBQBV-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.97
Rot. Bonds1

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

(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 113226277) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is (5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID113226277
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1ccc(Cl)o1)N1CCOc2ccccc2C1
InChIInChI=1S/C14H12ClNO3/c15-13-6-5-12(19-13)14(17)16-7-8-18-11-4-2-1-3-10(11)9-16/h1-6H,7-9H2
InChIKeyPAZNBVXBSZBQBV-UHFFFAOYSA-N
XLogP2.97
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chlorofuran-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 113236859
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
(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
(5-bromo-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 62954264
(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-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557227
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 61151183

Frequently Asked Questions

What is the IUPAC name of (5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 113226277) is (5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is O=C(c1ccc(Cl)o1)N1CCOc2ccccc2C1.
What is the InChIKey of (5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is PAZNBVXBSZBQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-13-6-5-12(19-13)14(17)16-7-8-18-11-4-2-1-3-10(11)9-16/h1-6H,7-9H2.
What are the key properties of (5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 277.71 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 113226277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).