4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one

C31H31FN6O3 — CID 138374961

About 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one

4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 138374961) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 138374961
• Molecular Formula: C31H31FN6O3
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.24
• IUPAC Name: 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(C4(C)COC(=O)N4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H31FN6O3/c1-18-27(37(3)36-35-18)21-15-24-26(33-16-21)22-9-10-23(31(2)17-41-30(39)34-31)25(32)29(22)38(24)28(19-7-5-4-6-8-19)20-11-13-40-14-12-20/h4-10,15-16,20,28H,11-14,17H2,1-3H3,(H,34,39)/t28-,31?/m1/s1
• InChIKey: LOJUKDYNLQQECB-ZZTVPSNHSA-N
• XLogP: 5.40
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one (CID 138374961) is 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one is Cc1nnn(C)c1-c1cnc2c3ccc(C4(C)COC(=O)N4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is LOJUKDYNLQQECB-ZZTVPSNHSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-18-27(37(3)36-35-18)21-15-24-26(33-16-21)22-9-10-23(31(2)17-41-30(39)34-31)25(32)29(22)38(24)28(19-7-5-4-6-8-19)20-11-13-40-14-12-20/h4-10,15-16,20,28H,11-14,17H2,1-3H3,(H,34,39)/t28-,31?/m1/s1.

What are the key properties of 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one?

4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 554.63 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 138374961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).