8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C14H16FNO2S — CID 139356595

IUPAC8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(S)N1CCOc2cc(C3CC3)cc(F)c2C1=O
InChIInChI=1S/C14H16FNO2S/c1-8(19)16-4-5-18-12-7-10(9-2-3-9)6-11(15)13(12)14(16)17/h6-9,19H,2-5H2,1H3
InChIKeyZPJIEHOSFAZDHM-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.81
Rot. Bonds2

About 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 139356595) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID139356595
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(S)N1CCOc2cc(C3CC3)cc(F)c2C1=O
InChIInChI=1S/C14H16FNO2S/c1-8(19)16-4-5-18-12-7-10(9-2-3-9)6-11(15)13(12)14(16)17/h6-9,19H,2-5H2,1H3
InChIKeyZPJIEHOSFAZDHM-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxybenzyl)-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
CID 5152791
4-(Cyclopropylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183418
2-[2-(Dimethylamino)ethyl]-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 13726347
4-Methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 21271563
4-(2-Fluoroethyl)-6-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 57640010
(3S)-3-ethyl-4-(2-fluoroethyl)-6-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 57640047
8-fluoro-4-methyl-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
CID 57663160
8,9-difluoro-4-methyl-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
CID 57663183
7,8-difluoro-4-methyl-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
CID 57663210
3-(Trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one
CID 69152113
4-[(2-Fluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71203024
4-[(2,6-Difluorophenyl)methyl]-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71203028

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 139356595) is 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is CC(S)N1CCOc2cc(C3CC3)cc(F)c2C1=O.
What is the InChIKey of 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ZPJIEHOSFAZDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-8(19)16-4-5-18-12-7-10(9-2-3-9)6-11(15)13(12)14(16)17/h6-9,19H,2-5H2,1H3.
What are the key properties of 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 281.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-fluoro-4-(1-sulfanylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139356595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).