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

C19H22F3N3O2 — CID 90412074

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)C3CCCCC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H22F3N3O2/c20-14-7-6-11(24-16(26)10-4-2-1-3-5-10)8-12(14)19(17(21)22)13-9-15(13)27-18(23)25-19/h6-8,10,13,15,17H,1-5,9H2,(H2,23,25)(H,24,26)/t13-,15+,19+/m0/s1
InChIKeyZVMBSWATJUUPMJ-ZBQZNYHESA-N
MW381.40 g/mol
LogP3.54
Rot. Bonds4

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

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide (PubChem CID 90412074) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide
PubChem CID90412074
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)C3CCCCC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H22F3N3O2/c20-14-7-6-11(24-16(26)10-4-2-1-3-5-10)8-12(14)19(17(21)22)13-9-15(13)27-18(23)25-19/h6-8,10,13,15,17H,1-5,9H2,(H2,23,25)(H,24,26)/t13-,15+,19+/m0/s1
InChIKeyZVMBSWATJUUPMJ-ZBQZNYHESA-N
XLogP3.54
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide (CID 90412074) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide is NC1=N[C@@](c2cc(NC(=O)C3CCCCC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide?
The InChIKey is ZVMBSWATJUUPMJ-ZBQZNYHESA-N. The full InChI is InChI=1S/C19H22F3N3O2/c20-14-7-6-11(24-16(26)10-4-2-1-3-5-10)8-12(14)19(17(21)22)13-9-15(13)27-18(23)25-19/h6-8,10,13,15,17H,1-5,9H2,(H2,23,25)(H,24,26)/t13-,15+,19+/m0/s1.
What are the key properties of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide has a molecular weight of 381.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclohexanecarboxamide is sourced from PubChem (CID 90412074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).