(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H22F2N2O — CID 70728103

IUPAC(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3cc(F)cc(F)c3)C2)N1CC1CC1
InChIInChI=1S/C18H22F2N2O/c19-15-5-13(6-16(20)7-15)8-21-10-14-3-4-17(11-21)22(18(14)23)9-12-1-2-12/h5-7,12,14,17H,1-4,8-11H2/t14-,17+/m0/s1
InChIKeyIYKNHBBEAYNPOP-WMLDXEAASA-N
MW320.38 g/mol
LogP2.80
Rot. Bonds4

About (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70728103) has the molecular formula C18H22F2N2O and a molecular weight of 320.38 g/mol. Its IUPAC name is (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70728103
Molecular FormulaC18H22F2N2O
Molecular Weight320.38 g/mol
Exact Mass320.17
IUPAC Name(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C1[C@H]2CC[C@H](CN(Cc3cc(F)cc(F)c3)C2)N1CC1CC1
InChIInChI=1S/C18H22F2N2O/c19-15-5-13(6-16(20)7-15)8-21-10-14-3-4-17(11-21)22(18(14)23)9-12-1-2-12/h5-7,12,14,17H,1-4,8-11H2/t14-,17+/m0/s1
InChIKeyIYKNHBBEAYNPOP-WMLDXEAASA-N
XLogP2.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864222
(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726684
(1S,5R)-3-(1-benzofuran-5-ylmethyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729503
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115533
(1R,5S)-6-(cyclopropylmethyl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126017
(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72852081
(1R,5S)-6-(cyclopropylmethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118473
(1R,5S)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120834
(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138250
(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747346
(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133135979

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70728103) is (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C1[C@H]2CC[C@H](CN(Cc3cc(F)cc(F)c3)C2)N1CC1CC1.
What is the InChIKey of (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is IYKNHBBEAYNPOP-WMLDXEAASA-N. The full InChI is InChI=1S/C18H22F2N2O/c19-15-5-13(6-16(20)7-15)8-21-10-14-3-4-17(11-21)22(18(14)23)9-12-1-2-12/h5-7,12,14,17H,1-4,8-11H2/t14-,17+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 320.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70728103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).