(1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one

C30H30F2N4O3 — CID 164851377

IUPAC(1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILES[2H]C([2H])([2H])OC1CCC(n2c([C@]34C[C@H]3CC(=O)N4c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C30H30F2N4O3/c1-16-28(17(2)39-34-16)18-4-11-26-25(12-18)33-29(35(26)20-5-8-22(38-3)9-6-20)30-15-19(30)13-27(37)36(30)21-7-10-23(31)24(32)14-21/h4,7,10-12,14,19-20,22H,5-6,8-9,13,15H2,1-3H3/t19-,20?,22?,30+/m1/s1/i3D3
InChIKeyOYAOLURDOUTVGW-GHZJFWRNSA-N
MW535.61 g/mol
LogP6.37
Rot. Bonds6

About (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one

(1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 164851377) has the molecular formula C30H30F2N4O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
PubChem CID164851377
Molecular FormulaC30H30F2N4O3
Molecular Weight535.61 g/mol
Exact Mass535.25
IUPAC Name(1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
SMILES[2H]C([2H])([2H])OC1CCC(n2c([C@]34C[C@H]3CC(=O)N4c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C30H30F2N4O3/c1-16-28(17(2)39-34-16)18-4-11-26-25(12-18)33-29(35(26)20-5-8-22(38-3)9-6-20)30-15-19(30)13-27(37)36(30)21-7-10-23(31)24(32)14-21/h4,7,10-12,14,19-20,22H,5-6,8-9,13,15H2,1-3H3/t19-,20?,22?,30+/m1/s1/i3D3
InChIKeyOYAOLURDOUTVGW-GHZJFWRNSA-N
XLogP6.37
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one with MolForge

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Related Compounds

(1S,5S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one
CID 164851370
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
CID 177380217
1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 139035552
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3,3-difluoropyrrolidin-2-one
CID 177380219
(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-methylimidazolidin-2-one
CID 171414189
3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 175108246
4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 170058495
[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
(4S)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-3-(4-fluoro-3-methylphenyl)-2,4-dihydro-1,3-oxazine
CID 166060694
(4S)-3-(3,5-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 164851367
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457368
[4-[2-[(2S,4S)-1-(3,4-difluorophenyl)-4-fluoro-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 177380235

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one (CID 164851377) is (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one is [2H]C([2H])([2H])OC1CCC(n2c([C@]34C[C@H]3CC(=O)N4c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one?
The InChIKey is OYAOLURDOUTVGW-GHZJFWRNSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-16-28(17(2)39-34-16)18-4-11-26-25(12-18)33-29(35(26)20-5-8-22(38-3)9-6-20)30-15-19(30)13-27(37)36(30)21-7-10-23(31)24(32)14-21/h4,7,10-12,14,19-20,22H,5-6,8-9,13,15H2,1-3H3/t19-,20?,22?,30+/m1/s1/i3D3.
What are the key properties of (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one?
(1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 535.61 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-(3,4-difluorophenyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 164851377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).