11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C25H23ClFN7O — CID 138403664

IUPAC11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cnc(Cl)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C25H23ClFN7O/c1-14-24(33(2)32-31-14)16-10-20-22(30-12-16)17-13-29-21(26)11-19(17)34(20)25(15-5-8-35-9-6-15)23-18(27)4-3-7-28-23/h3-4,7,10-13,15,25H,5-6,8-9H2,1-2H3
InChIKeyNGGPHNSTWNLIGV-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.89
Rot. Bonds4

About 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 138403664) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID138403664
Molecular FormulaC25H23ClFN7O
Molecular Weight491.96 g/mol
Exact Mass491.16
IUPAC Name11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cnc(Cl)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C25H23ClFN7O/c1-14-24(33(2)32-31-14)16-10-20-22(30-12-16)17-13-29-21(26)11-19(17)34(20)25(15-5-8-35-9-6-15)23-18(27)4-3-7-28-23/h3-4,7,10-13,15,25H,5-6,8-9H2,1-2H3
InChIKeyNGGPHNSTWNLIGV-UHFFFAOYSA-N
XLogP4.89
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 138403664) is 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1nnn(C)c1-c1cnc2c3cnc(Cl)cc3n(C(c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is NGGPHNSTWNLIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c1-14-24(33(2)32-31-14)16-10-20-22(30-12-16)17-13-29-21(26)11-19(17)34(20)25(15-5-8-35-9-6-15)23-18(27)4-3-7-28-23/h3-4,7,10-13,15,25H,5-6,8-9H2,1-2H3.
What are the key properties of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 491.96 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 138403664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).