N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide

C19H18ClF2NO5 — CID 9405471

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)ccc1OC(F)F
InChIInChI=1S/C19H18ClF2NO5/c1-25-15-9-12(3-4-14(15)28-19(21)22)18(24)23-10-11-7-13(20)17-16(8-11)26-5-2-6-27-17/h3-4,7-9,19H,2,5-6,10H2,1H3,(H,23,24)
InChIKeyIPSBHWKLYLICHN-UHFFFAOYSA-N
MW413.80 g/mol
LogP4.04
Rot. Bonds6

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide (PubChem CID 9405471) has the molecular formula C19H18ClF2NO5 and a molecular weight of 413.80 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
PubChem CID9405471
Molecular FormulaC19H18ClF2NO5
Molecular Weight413.80 g/mol
Exact Mass413.08
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)ccc1OC(F)F
InChIInChI=1S/C19H18ClF2NO5/c1-25-15-9-12(3-4-14(15)28-19(21)22)18(24)23-10-11-7-13(20)17-16(8-11)26-5-2-6-27-17/h3-4,7-9,19H,2,5-6,10H2,1H3,(H,23,24)
InChIKeyIPSBHWKLYLICHN-UHFFFAOYSA-N
XLogP4.04
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
CID 9048850
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 2171958
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 31739725
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 42008082
7-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 9482481
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-4-nitrobenzamide
CID 9048851
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 18280392
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 27286277

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide (CID 9405471) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)ccc1OC(F)F.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The InChIKey is IPSBHWKLYLICHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2NO5/c1-25-15-9-12(3-4-14(15)28-19(21)22)18(24)23-10-11-7-13(20)17-16(8-11)26-5-2-6-27-17/h3-4,7-9,19H,2,5-6,10H2,1H3,(H,23,24).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide has a molecular weight of 413.80 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide is sourced from PubChem (CID 9405471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).