4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol

C22H27FN6O2 — CID 165174807

IUPAC4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc2c3c(c(NC4CCC(C)(O)CC4)nn2c1-c1ccnc(F)c1)N(C)CCO3
InChIInChI=1S/C22H27FN6O2/c1-13-17(14-6-9-24-16(23)12-14)29-21(25-13)19-18(28(3)10-11-31-19)20(27-29)26-15-4-7-22(2,30)8-5-15/h6,9,12,15,30H,4-5,7-8,10-11H2,1-3H3,(H,26,27)
InChIKeyBJXKIWDXVOLFGZ-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.17
Rot. Bonds3

About 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol

4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 165174807) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID165174807
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol
SMILESCc1nc2c3c(c(NC4CCC(C)(O)CC4)nn2c1-c1ccnc(F)c1)N(C)CCO3
InChIInChI=1S/C22H27FN6O2/c1-13-17(14-6-9-24-16(23)12-14)29-21(25-13)19-18(28(3)10-11-31-19)20(27-29)26-15-4-7-22(2,30)8-5-15/h6,9,12,15,30H,4-5,7-8,10-11H2,1-3H3,(H,26,27)
InChIKeyBJXKIWDXVOLFGZ-UHFFFAOYSA-N
XLogP3.17
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol (CID 165174807) is 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol is Cc1nc2c3c(c(NC4CCC(C)(O)CC4)nn2c1-c1ccnc(F)c1)N(C)CCO3.
What is the InChIKey of 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is BJXKIWDXVOLFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-13-17(14-6-9-24-16(23)12-14)29-21(25-13)19-18(28(3)10-11-31-19)20(27-29)26-15-4-7-22(2,30)8-5-15/h6,9,12,15,30H,4-5,7-8,10-11H2,1-3H3,(H,26,27).
What are the key properties of 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol?
4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 426.50 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluoro-4-pyridinyl)-4,10-dimethyl-13-oxa-3,6,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 165174807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).