N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide

C20H15F3N2O3 — CID 169080816

IUPACN-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=Cc1ccc(F)c([C@]2(C(F)F)N=C(NC(=O)c3ccccc3)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C20H15F3N2O3/c21-15-7-6-11(10-26)8-13(15)20(18(22)23)14-9-16(14)28-19(25-20)24-17(27)12-4-2-1-3-5-12/h1-8,10,14,16,18H,9H2,(H,24,25,27)/t14-,16+,20-/m0/s1
InChIKeyDKBQEXYUAPCBPH-NBQZKYEYSA-N
MW388.35 g/mol
LogP3.30
Rot. Bonds4

About N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide

N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 169080816) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID169080816
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC NameN-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=Cc1ccc(F)c([C@]2(C(F)F)N=C(NC(=O)c3ccccc3)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C20H15F3N2O3/c21-15-7-6-11(10-26)8-13(15)20(18(22)23)14-9-16(14)28-19(25-20)24-17(27)12-4-2-1-3-5-12/h1-8,10,14,16,18H,9H2,(H,24,25,27)/t14-,16+,20-/m0/s1
InChIKeyDKBQEXYUAPCBPH-NBQZKYEYSA-N
XLogP3.30
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (CID 169080816) is N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is O=Cc1ccc(F)c([C@]2(C(F)F)N=C(NC(=O)c3ccccc3)O[C@@H]3C[C@@H]32)c1.
What is the InChIKey of N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is DKBQEXYUAPCBPH-NBQZKYEYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c21-15-7-6-11(10-26)8-13(15)20(18(22)23)14-9-16(14)28-19(25-20)24-17(27)12-4-2-1-3-5-12/h1-8,10,14,16,18H,9H2,(H,24,25,27)/t14-,16+,20-/m0/s1.
What are the key properties of N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 388.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 169080816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).