(1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one

C18H23FN2O — CID 146117952

IUPAC(1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESO=C1[C@H]2C[C@H](CCN2Cc2ccc(F)cc2)CN1CC1CC1
InChIInChI=1S/C18H23FN2O/c19-16-5-3-14(4-6-16)10-20-8-7-15-9-17(20)18(22)21(12-15)11-13-1-2-13/h3-6,13,15,17H,1-2,7-12H2/t15-,17+/m0/s1
InChIKeyJUFCLDOTXJAYJJ-DOTOQJQBSA-N
MW302.39 g/mol
LogP2.66
Rot. Bonds4

About (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one

(1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one (PubChem CID 146117952) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one.

Molecular Properties

Compound Name(1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
PubChem CID146117952
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name(1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESO=C1[C@H]2C[C@H](CCN2Cc2ccc(F)cc2)CN1CC1CC1
InChIInChI=1S/C18H23FN2O/c19-16-5-3-14(4-6-16)10-20-8-7-15-9-17(20)18(22)21(12-15)11-13-1-2-13/h3-6,13,15,17H,1-2,7-12H2/t15-,17+/m0/s1
InChIKeyJUFCLDOTXJAYJJ-DOTOQJQBSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-7-benzyl-2-[(3-chloro-4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118195
2-[4-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210114
(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 97379184
(1R,5S)-N-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-8-oxo-2,7-diazabicyclo[3.3.1]nonane-2-carboxamide
CID 146118270
(3aS,6aS)-4-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685676
2-benzyl-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 126696260
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
2-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
2-ethoxy-5-[[(2R)-2-(4-fluorophenyl)azetidin-1-yl]methyl]pyridine
CID 99936278
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64882286
1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidin-2-one
CID 118207484
1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53422149

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
The IUPAC name of (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one (CID 146117952) is (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one.
What is the SMILES notation for (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
The canonical SMILES for (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one is O=C1[C@H]2C[C@H](CCN2Cc2ccc(F)cc2)CN1CC1CC1.
What is the InChIKey of (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
The InChIKey is JUFCLDOTXJAYJJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H23FN2O/c19-16-5-3-14(4-6-16)10-20-8-7-15-9-17(20)18(22)21(12-15)11-13-1-2-13/h3-6,13,15,17H,1-2,7-12H2/t15-,17+/m0/s1.
What are the key properties of (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one?
(1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one has a molecular weight of 302.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-(cyclopropylmethyl)-2-[(4-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one is sourced from PubChem (CID 146117952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).