(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide

C16H18F3N3O3 — CID 90412345

IUPAC(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide
SMILESCO[C@H](C)C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C16H18F3N3O3/c1-7(24-2)13(23)21-8-3-4-11(17)9(5-8)16(14(18)19)10-6-12(10)25-15(20)22-16/h3-5,7,10,12,14H,6H2,1-2H3,(H2,20,22)(H,21,23)/t7-,10+,12-,16-/m1/s1
InChIKeyBEXIJQGNXMGJQN-AHRHCDRZSA-N
MW357.33 g/mol
LogP1.99
Rot. Bonds5

About (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide

(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide (PubChem CID 90412345) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide.

Molecular Properties

Compound Name(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide
PubChem CID90412345
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide
SMILESCO[C@H](C)C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C16H18F3N3O3/c1-7(24-2)13(23)21-8-3-4-11(17)9(5-8)16(14(18)19)10-6-12(10)25-15(20)22-16/h3-5,7,10,12,14H,6H2,1-2H3,(H2,20,22)(H,21,23)/t7-,10+,12-,16-/m1/s1
InChIKeyBEXIJQGNXMGJQN-AHRHCDRZSA-N
XLogP1.99
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide?
The IUPAC name of (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide (CID 90412345) is (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide.
What is the SMILES notation for (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide?
The canonical SMILES for (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide is CO[C@H](C)C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1.
What is the InChIKey of (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide?
The InChIKey is BEXIJQGNXMGJQN-AHRHCDRZSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-7(24-2)13(23)21-8-3-4-11(17)9(5-8)16(14(18)19)10-6-12(10)25-15(20)22-16/h3-5,7,10,12,14H,6H2,1-2H3,(H2,20,22)(H,21,23)/t7-,10+,12-,16-/m1/s1.
What are the key properties of (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide?
(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide has a molecular weight of 357.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxypropanamide is sourced from PubChem (CID 90412345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).