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

C29H30F2N4O4 — CID 175108246

IUPAC3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-oxazinan-2-one
SMILESCOC1CCC(n2c(C3CCOC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C29H30F2N4O4/c1-16-27(17(2)39-33-16)18-4-11-25-24(14-18)32-28(34(25)19-5-8-21(37-3)9-6-19)26-12-13-38-29(36)35(26)20-7-10-22(30)23(31)15-20/h4,7,10-11,14-15,19,21,26H,5-6,8-9,12-13H2,1-3H3
InChIKeyKHOYCYMFGSYAOE-UHFFFAOYSA-N
MW536.58 g/mol
LogP6.80
Rot. Bonds5

About 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

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 (PubChem CID 175108246) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-oxazinan-2-one
PubChem CID175108246
Molecular FormulaC29H30F2N4O4
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-1,3-oxazinan-2-one
SMILESCOC1CCC(n2c(C3CCOC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIInChI=1S/C29H30F2N4O4/c1-16-27(17(2)39-33-16)18-4-11-25-24(14-18)32-28(34(25)19-5-8-21(37-3)9-6-19)26-12-13-38-29(36)35(26)20-7-10-22(30)23(31)15-20/h4,7,10-11,14-15,19,21,26H,5-6,8-9,12-13H2,1-3H3
InChIKeyKHOYCYMFGSYAOE-UHFFFAOYSA-N
XLogP6.80
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
4-[2-[1-(3,4-difluorophenyl)-6-methylidenepiperidin-2-yl]-1-(4-methoxycyclohexyl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 170058495
(4S)-3-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(trideuteriomethoxy)cyclohexyl]benzimidazol-2-yl]-1,3-oxazinan-2-one
CID 167321137
(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
(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-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
[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
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457333
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxaspiro[3.5]nonan-7-yl)benzimidazol-2-yl]piperidin-2-one
CID 171414195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCC(n2c(C3CCOC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.
What is the InChIKey of 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?
The InChIKey is KHOYCYMFGSYAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-16-27(17(2)39-33-16)18-4-11-25-24(14-18)32-28(34(25)19-5-8-21(37-3)9-6-19)26-12-13-38-29(36)35(26)20-7-10-22(30)23(31)15-20/h4,7,10-11,14-15,19,21,26H,5-6,8-9,12-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 536.58 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175108246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).