7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C30H31FN8O — CID 118196701

IUPAC7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)N=[N+]=[N-])c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31FN8O/c1-18-27(38(4)37-34-18)21-16-24-26(33-17-21)22-10-11-23(30(2,3)35-36-32)25(31)29(22)39(24)28(19-8-6-5-7-9-19)20-12-14-40-15-13-20/h5-11,16-17,20,28H,12-15H2,1-4H3/t28-/m1/s1
InChIKeyCEFJRSGQJRZJLH-MUUNZHRXSA-N
MW538.63 g/mol
LogP6.99
Rot. Bonds6

About 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 118196701) has the molecular formula C30H31FN8O and a molecular weight of 538.63 g/mol. Its IUPAC name is 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID118196701
Molecular FormulaC30H31FN8O
Molecular Weight538.63 g/mol
Exact Mass538.26
IUPAC Name7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)N=[N+]=[N-])c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31FN8O/c1-18-27(38(4)37-34-18)21-16-24-26(33-17-21)22-10-11-23(30(2,3)35-36-32)25(31)29(22)39(24)28(19-8-6-5-7-9-19)20-12-14-40-15-13-20/h5-11,16-17,20,28H,12-15H2,1-4H3/t28-/m1/s1
InChIKeyCEFJRSGQJRZJLH-MUUNZHRXSA-N
XLogP6.99
TPSA106.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 118196701) is 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)N=[N+]=[N-])c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is CEFJRSGQJRZJLH-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31FN8O/c1-18-27(38(4)37-34-18)21-16-24-26(33-17-21)22-10-11-23(30(2,3)35-36-32)25(31)29(22)39(24)28(19-8-6-5-7-9-19)20-12-14-40-15-13-20/h5-11,16-17,20,28H,12-15H2,1-4H3/t28-/m1/s1.
What are the key properties of 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 538.63 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-azidopropan-2-yl)-3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 118196701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).