(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone

C16H12ClFO3 — CID 43162189

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H12ClFO3/c17-13-9-15-14(20-5-2-6-21-15)8-12(13)16(19)10-3-1-4-11(18)7-10/h1,3-4,7-9H,2,5-6H2
InChIKeyFQVFEOUFRRMVSD-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.87
Rot. Bonds2

About (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone (PubChem CID 43162189) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone
PubChem CID43162189
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H12ClFO3/c17-13-9-15-14(20-5-2-6-21-15)8-12(13)16(19)10-3-1-4-11(18)7-10/h1,3-4,7-9H,2,5-6H2
InChIKeyFQVFEOUFRRMVSD-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone
CID 43340633
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-difluorophenyl)methanone
CID 43340605
(2,4-dichlorophenyl)-(3-fluorophenyl)methanone
CID 61271846
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
(2,5-difluorophenyl)-(3-fluorophenyl)methanone
CID 43159843
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813
5-chloro-6-(3-fluorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 10266302
(2-chloro-4-fluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160534
(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107949641
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzamide
CID 17018288
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone
CID 5200268

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone (CID 43162189) is (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone?
The InChIKey is FQVFEOUFRRMVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO3/c17-13-9-15-14(20-5-2-6-21-15)8-12(13)16(19)10-3-1-4-11(18)7-10/h1,3-4,7-9H,2,5-6H2.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone?
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone has a molecular weight of 306.72 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 43162189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).