(1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C17H19F3N2O — CID 148808402

IUPAC(1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(CCC3CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H19F3N2O/c18-13-6-5-10(4-3-9-1-2-9)7-11(13)17(15(19)20)12-8-14(12)23-16(21)22-17/h5-7,9,12,14-15H,1-4,8H2,(H2,21,22)/t12-,14+,17+/m0/s1
InChIKeyOPKPUCQTJNQMLK-DXCKQFNASA-N
MW324.35 g/mol
LogP3.36
Rot. Bonds5

About (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 148808402) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID148808402
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name(1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(CCC3CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H19F3N2O/c18-13-6-5-10(4-3-9-1-2-9)7-11(13)17(15(19)20)12-8-14(12)23-16(21)22-17/h5-7,9,12,14-15H,1-4,8H2,(H2,21,22)/t12-,14+,17+/m0/s1
InChIKeyOPKPUCQTJNQMLK-DXCKQFNASA-N
XLogP3.36
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 148808402) is (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](c2cc(CCC3CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is OPKPUCQTJNQMLK-DXCKQFNASA-N. The full InChI is InChI=1S/C17H19F3N2O/c18-13-6-5-10(4-3-9-1-2-9)7-11(13)17(15(19)20)12-8-14(12)23-16(21)22-17/h5-7,9,12,14-15H,1-4,8H2,(H2,21,22)/t12-,14+,17+/m0/s1.
What are the key properties of (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 324.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 148808402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).