1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one

C22H24FNO3 — CID 138381832

IUPAC1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one
SMILESCC(C(=O)N1CC2C(C1)C2(CO)CO)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H24FNO3/c1-14(21(27)24-10-18-19(11-24)22(18,12-25)13-26)16-7-8-17(20(23)9-16)15-5-3-2-4-6-15/h2-9,14,18-19,25-26H,10-13H2,1H3
InChIKeyWWTBCPFRRFDHIZ-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.66
Rot. Bonds5

About 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one

1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one (PubChem CID 138381832) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one
PubChem CID138381832
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one
SMILESCC(C(=O)N1CC2C(C1)C2(CO)CO)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H24FNO3/c1-14(21(27)24-10-18-19(11-24)22(18,12-25)13-26)16-7-8-17(20(23)9-16)15-5-3-2-4-6-15/h2-9,14,18-19,25-26H,10-13H2,1H3
InChIKeyWWTBCPFRRFDHIZ-UHFFFAOYSA-N
XLogP2.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one?
The IUPAC name of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one (CID 138381832) is 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one.
What is the SMILES notation for 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one?
The canonical SMILES for 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one is CC(C(=O)N1CC2C(C1)C2(CO)CO)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one?
The InChIKey is WWTBCPFRRFDHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-14(21(27)24-10-18-19(11-24)22(18,12-25)13-26)16-7-8-17(20(23)9-16)15-5-3-2-4-6-15/h2-9,14,18-19,25-26H,10-13H2,1H3.
What are the key properties of 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one?
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one has a molecular weight of 369.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(3-fluoro-4-phenylphenyl)propan-1-one is sourced from PubChem (CID 138381832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).