6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C18H17ClFNO3 — CID 31738386

IUPAC6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NCCc1cccc(F)c1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H17ClFNO3/c19-15-10-13(11-16-17(15)24-8-2-7-23-16)18(22)21-6-5-12-3-1-4-14(20)9-12/h1,3-4,9-11H,2,5-8H2,(H,21,22)
InChIKeyCWOZEMSOIQWLSP-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.61
Rot. Bonds4

About 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 31738386) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID31738386
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NCCc1cccc(F)c1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H17ClFNO3/c19-15-10-13(11-16-17(15)24-8-2-7-23-16)18(22)21-6-5-12-3-1-4-14(20)9-12/h1,3-4,9-11H,2,5-8H2,(H,21,22)
InChIKeyCWOZEMSOIQWLSP-UHFFFAOYSA-N
XLogP3.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 31948854
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
6-chloro-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46522593
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 18114714
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
4-chloro-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051887
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 18118830
5,6-dichloro-N-[2-(3-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 43400487
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210517

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 31738386) is 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(NCCc1cccc(F)c1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is CWOZEMSOIQWLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-15-10-13(11-16-17(15)24-8-2-7-23-16)18(22)21-6-5-12-3-1-4-14(20)9-12/h1,3-4,9-11H,2,5-8H2,(H,21,22).
What are the key properties of 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 349.79 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 31738386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).