2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C62H62F4N6O6 — CID 158144031

IUPAC2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cccc3F)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cccc3F)C3CCOCC3)c2c1
InChIInChI=1S/2C31H31F2N3O3/c2*1-17-27(18(2)39-35-17)20-14-26-29(34-16-20)22-9-8-21(31(3,4)37)15-25(22)36(26)30(19-10-12-38-13-11-19)28-23(32)6-5-7-24(28)33/h2*5-9,14-16,19,30,37H,10-13H2,1-4H3
InChIKeyFUHFAGSULUBNDP-UHFFFAOYSA-N
MW1063.21 g/mol
LogP13.97
Rot. Bonds10

About 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 158144031) has the molecular formula C62H62F4N6O6 and a molecular weight of 1063.21 g/mol. Its IUPAC name is 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID158144031
Molecular FormulaC62H62F4N6O6
Molecular Weight1063.21 g/mol
Exact Mass1062.47
IUPAC Name2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cccc3F)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cccc3F)C3CCOCC3)c2c1
InChIInChI=1S/2C31H31F2N3O3/c2*1-17-27(18(2)39-35-17)20-14-26-29(34-16-20)22-9-8-21(31(3,4)37)15-25(22)36(26)30(19-10-12-38-13-11-19)28-23(32)6-5-7-24(28)33/h2*5-9,14-16,19,30,37H,10-13H2,1-4H3
InChIKeyFUHFAGSULUBNDP-UHFFFAOYSA-N
XLogP13.97
TPSA146.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.21
LogP ≤ 513.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol with MolForge

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Related Compounds

2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196421
2-[3-[3-methyl-5-(trideuteriomethyl)-1,2-oxazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 121422489
2-[5-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 157356189
7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-3-carboxylic acid
CID 122688418
2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 158541235
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 162046393
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-4-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196392
2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659453
2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659450
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201223
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 121412184
2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122675752

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 158144031) is 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cccc3F)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3c(F)cccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is FUHFAGSULUBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H31F2N3O3/c2*1-17-27(18(2)39-35-17)20-14-26-29(34-16-20)22-9-8-21(31(3,4)37)15-25(22)36(26)30(19-10-12-38-13-11-19)28-23(32)6-5-7-24(28)33/h2*5-9,14-16,19,30,37H,10-13H2,1-4H3.
What are the key properties of 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1063.21 g/mol, XLogP of 13.97, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 158144031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).