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

C30H29FN6O3 — CID 138374965

IUPAC3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCOC4=O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H29FN6O3/c1-18-27(35(2)34-33-18)21-16-24-26(32-17-21)22-8-9-23(36-12-15-40-30(36)38)25(31)29(22)37(24)28(19-6-4-3-5-7-19)20-10-13-39-14-11-20/h3-9,16-17,20,28H,10-15H2,1-2H3/t28-/m1/s1
InChIKeyRCWHLZQHLKPTGN-MUUNZHRXSA-N
MW540.60 g/mol
LogP5.41
Rot. Bonds5

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

3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one (PubChem CID 138374965) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one
PubChem CID138374965
Molecular FormulaC30H29FN6O3
Molecular Weight540.60 g/mol
Exact Mass540.23
IUPAC Name3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCOC4=O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H29FN6O3/c1-18-27(35(2)34-33-18)21-16-24-26(32-17-21)22-8-9-23(36-12-15-40-30(36)38)25(31)29(22)37(24)28(19-6-4-3-5-7-19)20-10-13-39-14-11-20/h3-9,16-17,20,28H,10-15H2,1-2H3/t28-/m1/s1
InChIKeyRCWHLZQHLKPTGN-MUUNZHRXSA-N
XLogP5.41
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one (CID 138374965) is 3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCOC4=O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is RCWHLZQHLKPTGN-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H29FN6O3/c1-18-27(35(2)34-33-18)21-16-24-26(32-17-21)22-8-9-23(36-12-15-40-30(36)38)25(31)29(22)37(24)28(19-6-4-3-5-7-19)20-10-13-39-14-11-20/h3-9,16-17,20,28H,10-15H2,1-2H3/t28-/m1/s1.
What are the key properties of 3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one?
3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 540.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138374965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).