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

C31H31FN6O2 — CID 138374962

IUPAC1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCCC4=O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H31FN6O2/c1-19-29(36(2)35-34-19)22-17-25-28(33-18-22)23-10-11-24(37-14-6-9-26(37)39)27(32)31(23)38(25)30(20-7-4-3-5-8-20)21-12-15-40-16-13-21/h3-5,7-8,10-11,17-18,21,30H,6,9,12-16H2,1-2H3/t30-/m1/s1
InChIKeyOCYZFBQCZYXQJL-SSEXGKCCSA-N
MW538.63 g/mol
LogP5.58
Rot. Bonds5

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

1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one (PubChem CID 138374962) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one
PubChem CID138374962
Molecular FormulaC31H31FN6O2
Molecular Weight538.63 g/mol
Exact Mass538.25
IUPAC Name1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCCC4=O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H31FN6O2/c1-19-29(36(2)35-34-19)22-17-25-28(33-18-22)23-10-11-24(37-14-6-9-26(37)39)27(32)31(23)38(25)30(20-7-4-3-5-8-20)21-12-15-40-16-13-21/h3-5,7-8,10-11,17-18,21,30H,6,9,12-16H2,1-2H3/t30-/m1/s1
InChIKeyOCYZFBQCZYXQJL-SSEXGKCCSA-N
XLogP5.58
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one (CID 138374962) is 1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCCC4=O)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one?
The InChIKey is OCYZFBQCZYXQJL-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-19-29(36(2)35-34-19)22-17-25-28(33-18-22)23-10-11-24(37-14-6-9-26(37)39)27(32)31(23)38(25)30(20-7-4-3-5-8-20)21-12-15-40-16-13-21/h3-5,7-8,10-11,17-18,21,30H,6,9,12-16H2,1-2H3/t30-/m1/s1.
What are the key properties of 1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one?
1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one has a molecular weight of 538.63 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]pyrrolidin-2-one is sourced from PubChem (CID 138374962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).