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

C19H13ClF3N3O2 — CID 90412941

IUPAC(1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](c2cc(-c3nc4ccc(Cl)cc4o3)ccc2F)(C(F)F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C19H13ClF3N3O2/c20-9-2-4-13-15(6-9)27-16(25-13)8-1-3-12(21)10(5-8)19(17(22)23)11-7-14(11)28-18(24)26-19/h1-6,11,14,17H,7H2,(H2,24,26)/t11-,14+,19+/m1/s1
InChIKeyOYSKNFZAYPELTO-WQBCIRTESA-N
MW407.78 g/mol
LogP4.48
Rot. Bonds3

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

(1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90412941) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90412941
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC Name(1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](c2cc(-c3nc4ccc(Cl)cc4o3)ccc2F)(C(F)F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C19H13ClF3N3O2/c20-9-2-4-13-15(6-9)27-16(25-13)8-1-3-12(21)10(5-8)19(17(22)23)11-7-14(11)28-18(24)26-19/h1-6,11,14,17H,7H2,(H2,24,26)/t11-,14+,19+/m1/s1
InChIKeyOYSKNFZAYPELTO-WQBCIRTESA-N
XLogP4.48
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-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 (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90412941) is (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@](c2cc(-c3nc4ccc(Cl)cc4o3)ccc2F)(C(F)F)[C@@H]2C[C@@H]2O1.
What is the InChIKey of (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is OYSKNFZAYPELTO-WQBCIRTESA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c20-9-2-4-13-15(6-9)27-16(25-13)8-1-3-12(21)10(5-8)19(17(22)23)11-7-14(11)28-18(24)26-19/h1-6,11,14,17H,7H2,(H2,24,26)/t11-,14+,19+/m1/s1.
What are the key properties of (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 407.78 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90412941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).