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

C16H18F3N3O — CID 90414259

IUPAC(1R,5S,6R)-5-[5-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(NCC3CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C16H18F3N3O/c17-12-4-3-9(21-7-8-1-2-8)5-10(12)16(14(18)19)11-6-13(11)23-15(20)22-16/h3-5,8,11,13-14,21H,1-2,6-7H2,(H2,20,22)/t11-,13+,16+/m0/s1
InChIKeyFEZOKDYDXFLFHJ-NORZTCDRSA-N
MW325.33 g/mol
LogP2.84
Rot. Bonds5

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

(1R,5S,6R)-5-[5-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90414259) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90414259
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name(1R,5S,6R)-5-[5-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cc(NCC3CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C16H18F3N3O/c17-12-4-3-9(21-7-8-1-2-8)5-10(12)16(14(18)19)11-6-13(11)23-15(20)22-16/h3-5,8,11,13-14,21H,1-2,6-7H2,(H2,20,22)/t11-,13+,16+/m0/s1
InChIKeyFEZOKDYDXFLFHJ-NORZTCDRSA-N
XLogP2.84
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-[5-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90414259) is (1R,5S,6R)-5-[5-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](c2cc(NCC3CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-[5-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is FEZOKDYDXFLFHJ-NORZTCDRSA-N. The full InChI is InChI=1S/C16H18F3N3O/c17-12-4-3-9(21-7-8-1-2-8)5-10(12)16(14(18)19)11-6-13(11)23-15(20)22-16/h3-5,8,11,13-14,21H,1-2,6-7H2,(H2,20,22)/t11-,13+,16+/m0/s1.
What are the key properties of (1R,5S,6R)-5-[5-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-[5-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 325.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-[5-(cyclopropylmethylamino)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90414259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).