5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one

C29H37F2N3O — CID 45188784

IUPAC5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one
SMILESO=C1CCC(N2CCCC3(CCCN(Cc4ccccc4)C3)C2)CCN1Cc1ccc(F)cc1F
InChIInChI=1S/C29H37F2N3O/c30-25-9-8-24(27(31)18-25)20-33-17-12-26(10-11-28(33)35)34-16-5-14-29(22-34)13-4-15-32(21-29)19-23-6-2-1-3-7-23/h1-3,6-9,18,26H,4-5,10-17,19-22H2
InChIKeyKAQNUIHWNDCARO-UHFFFAOYSA-N
MW481.63 g/mol
LogP5.22
Rot. Bonds5

About 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one

5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one (PubChem CID 45188784) has the molecular formula C29H37F2N3O and a molecular weight of 481.63 g/mol. Its IUPAC name is 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one
PubChem CID45188784
Molecular FormulaC29H37F2N3O
Molecular Weight481.63 g/mol
Exact Mass481.29
IUPAC Name5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one
SMILESO=C1CCC(N2CCCC3(CCCN(Cc4ccccc4)C3)C2)CCN1Cc1ccc(F)cc1F
InChIInChI=1S/C29H37F2N3O/c30-25-9-8-24(27(31)18-25)20-33-17-12-26(10-11-28(33)35)34-16-5-14-29(22-34)13-4-15-32(21-29)19-23-6-2-1-3-7-23/h1-3,6-9,18,26H,4-5,10-17,19-22H2
InChIKeyKAQNUIHWNDCARO-UHFFFAOYSA-N
XLogP5.22
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-2-benzyl-8-[(4-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95872077
8-cyclopentyl-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70707226
1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one
CID 56853426
8-benzyl-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70738812
1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one
CID 126467604
8-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70788705
2-cyclopropyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70749704
1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-2-one
CID 74241962
9-[(2,4-difluorophenyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 56868532
2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecane
CID 91111605
2-(2-hydroxyethyl)-8-[(2,4,6-trifluorophenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70725584
8-[(3-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70725865

Frequently Asked Questions

What is the IUPAC name of 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one?
The IUPAC name of 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one (CID 45188784) is 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one.
What is the SMILES notation for 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one?
The canonical SMILES for 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one is O=C1CCC(N2CCCC3(CCCN(Cc4ccccc4)C3)C2)CCN1Cc1ccc(F)cc1F.
What is the InChIKey of 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one?
The InChIKey is KAQNUIHWNDCARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O/c30-25-9-8-24(27(31)18-25)20-33-17-12-26(10-11-28(33)35)34-16-5-14-29(22-34)13-4-15-32(21-29)19-23-6-2-1-3-7-23/h1-3,6-9,18,26H,4-5,10-17,19-22H2.
What are the key properties of 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one?
5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one has a molecular weight of 481.63 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-1-[(2,4-difluorophenyl)methyl]azepan-2-one is sourced from PubChem (CID 45188784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).