N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C18H17F2NO5 — CID 18226804

IUPACN-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)OCCCO3)cc1OC(F)F
InChIInChI=1S/C18H17F2NO5/c1-23-13-6-4-12(10-16(13)26-18(19)20)21-17(22)11-3-5-14-15(9-11)25-8-2-7-24-14/h3-6,9-10,18H,2,7-8H2,1H3,(H,21,22)
InChIKeyGQQCTFJUAQPDTF-UHFFFAOYSA-N
MW365.33 g/mol
LogP3.71
Rot. Bonds5

About N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 18226804) has the molecular formula C18H17F2NO5 and a molecular weight of 365.33 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID18226804
Molecular FormulaC18H17F2NO5
Molecular Weight365.33 g/mol
Exact Mass365.11
IUPAC NameN-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)OCCCO3)cc1OC(F)F
InChIInChI=1S/C18H17F2NO5/c1-23-13-6-4-12(10-16(13)26-18(19)20)21-17(22)11-3-5-14-15(9-11)25-8-2-7-24-14/h3-6,9-10,18H,2,7-8H2,1H3,(H,21,22)
InChIKeyGQQCTFJUAQPDTF-UHFFFAOYSA-N
XLogP3.71
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxybenzamide
CID 1000603
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2980923
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503485
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 46460277
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 18777281
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2162099
3-chloro-N-[3-(difluoromethoxy)-4-methoxyphenyl]benzamide
CID 38082386
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401144
N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methylbenzamide
CID 4865288

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 18226804) is N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)OCCCO3)cc1OC(F)F.
What is the InChIKey of N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is GQQCTFJUAQPDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5/c1-23-13-6-4-12(10-16(13)26-18(19)20)21-17(22)11-3-5-14-15(9-11)25-8-2-7-24-14/h3-6,9-10,18H,2,7-8H2,1H3,(H,21,22).
What are the key properties of N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 365.33 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 18226804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).