(1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one

C33H34F2N4O3 — CID 171414135

IUPAC(1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one
SMILESCOC12CCC(n3c([C@@H]4C[C@H]5C[C@H]5C(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)(CC1)CC2
InChIInChI=1S/C33H34F2N4O3/c1-18-29(19(2)42-37-18)20-4-7-27-26(15-20)36-30(39(27)32-8-11-33(41-3,12-9-32)13-10-32)28-16-21-14-23(21)31(40)38(28)22-5-6-24(34)25(35)17-22/h4-7,15,17,21,23,28H,8-14,16H2,1-3H3/t21-,23-,28+,32?,33?/m1/s1
InChIKeyMSDYJZMQGKWYMG-LSGSESPISA-N
MW572.66 g/mol
LogP7.15
Rot. Bonds5

About (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one

(1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one (PubChem CID 171414135) has the molecular formula C33H34F2N4O3 and a molecular weight of 572.66 g/mol. Its IUPAC name is (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one
PubChem CID171414135
Molecular FormulaC33H34F2N4O3
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name(1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one
SMILESCOC12CCC(n3c([C@@H]4C[C@H]5C[C@H]5C(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)(CC1)CC2
InChIInChI=1S/C33H34F2N4O3/c1-18-29(19(2)42-37-18)20-4-7-27-26(15-20)36-30(39(27)32-8-11-33(41-3,12-9-32)13-10-32)28-16-21-14-23(21)31(40)38(28)22-5-6-24(34)25(35)17-22/h4-7,15,17,21,23,28H,8-14,16H2,1-3H3/t21-,23-,28+,32?,33?/m1/s1
InChIKeyMSDYJZMQGKWYMG-LSGSESPISA-N
XLogP7.15
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one (CID 171414135) is (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one is COC12CCC(n3c([C@@H]4C[C@H]5C[C@H]5C(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)(CC1)CC2.
What is the InChIKey of (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is MSDYJZMQGKWYMG-LSGSESPISA-N. The full InChI is InChI=1S/C33H34F2N4O3/c1-18-29(19(2)42-37-18)20-4-7-27-26(15-20)36-30(39(27)32-8-11-33(41-3,12-9-32)13-10-32)28-16-21-14-23(21)31(40)38(28)22-5-6-24(34)25(35)17-22/h4-7,15,17,21,23,28H,8-14,16H2,1-3H3/t21-,23-,28+,32?,33?/m1/s1.
What are the key properties of (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one?
(1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 572.66 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-3-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 171414135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).