2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C21H22F2N2O3 — CID 60503147

IUPAC2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN(Cc1ccc(F)cc1F)C1CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22F2N2O3/c22-15-3-2-14(18(23)10-15)12-25(17-5-6-17)13-21(26)24-16-4-7-19-20(11-16)28-9-1-8-27-19/h2-4,7,10-11,17H,1,5-6,8-9,12-13H2,(H,24,26)
InChIKeyOIBKUUDNDWVPDP-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.73
Rot. Bonds6

About 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 60503147) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID60503147
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN(Cc1ccc(F)cc1F)C1CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22F2N2O3/c22-15-3-2-14(18(23)10-15)12-25(17-5-6-17)13-21(26)24-16-4-7-19-20(11-16)28-9-1-8-27-19/h2-4,7,10-11,17H,1,5-6,8-9,12-13H2,(H,24,26)
InChIKeyOIBKUUDNDWVPDP-UHFFFAOYSA-N
XLogP3.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 26649194
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-(4-methylcyclohexyl)amino]acetamide
CID 51199817
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-(2,4-difluorophenyl)acetamide
CID 26651079
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
CID 30501354
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27998090
2-[cyclopropyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113148011
2-(cyclopropylmethylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 60841575
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17397187

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 60503147) is 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(CN(Cc1ccc(F)cc1F)C1CC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is OIBKUUDNDWVPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-15-3-2-14(18(23)10-15)12-25(17-5-6-17)13-21(26)24-16-4-7-19-20(11-16)28-9-1-8-27-19/h2-4,7,10-11,17H,1,5-6,8-9,12-13H2,(H,24,26).
What are the key properties of 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 388.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 60503147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).