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

C18H20F3N3O3 — CID 90414541

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxane-4-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)C3CCOCC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C18H20F3N3O3/c19-13-2-1-10(23-15(25)9-3-5-26-6-4-9)7-11(13)18(16(20)21)12-8-14(12)27-17(22)24-18/h1-2,7,9,12,14,16H,3-6,8H2,(H2,22,24)(H,23,25)/t12-,14+,18+/m0/s1
InChIKeyGIZGEJKHCQNBKD-WPKBUWHJSA-N
MW383.37 g/mol
LogP2.38
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]oxane-4-carboxamide

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxane-4-carboxamide (PubChem CID 90414541) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 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]oxane-4-carboxamide.

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]oxane-4-carboxamide
PubChem CID90414541
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxane-4-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)C3CCOCC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C18H20F3N3O3/c19-13-2-1-10(23-15(25)9-3-5-26-6-4-9)7-11(13)18(16(20)21)12-8-14(12)27-17(22)24-18/h1-2,7,9,12,14,16H,3-6,8H2,(H2,22,24)(H,23,25)/t12-,14+,18+/m0/s1
InChIKeyGIZGEJKHCQNBKD-WPKBUWHJSA-N
XLogP2.38
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]oxane-4-carboxamide?
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]oxane-4-carboxamide (CID 90414541) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxane-4-carboxamide.
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]oxane-4-carboxamide?
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]oxane-4-carboxamide is NC1=N[C@@](c2cc(NC(=O)C3CCOCC3)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]oxane-4-carboxamide?
The InChIKey is GIZGEJKHCQNBKD-WPKBUWHJSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c19-13-2-1-10(23-15(25)9-3-5-26-6-4-9)7-11(13)18(16(20)21)12-8-14(12)27-17(22)24-18/h1-2,7,9,12,14,16H,3-6,8H2,(H2,22,24)(H,23,25)/t12-,14+,18+/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]oxane-4-carboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxane-4-carboxamide has a molecular weight of 383.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]oxane-4-carboxamide is sourced from PubChem (CID 90414541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).