1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol

C31H33FN6O2 — CID 122694891

IUPAC1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C4CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H33FN6O2/c1-18-28(37(3)36-35-18)20-16-25-27(33-17-20)23-10-11-26(31(2,39)21-8-9-21)34-30(23)38(25)29(19-12-14-40-15-13-19)22-6-4-5-7-24(22)32/h4-7,10-11,16-17,19,21,29,39H,8-9,12-15H2,1-3H3/t29-,31?/m0/s1
InChIKeyDYROCPJTBSPVAQ-QHSFNAQHSA-N
MW540.64 g/mol
LogP5.46
Rot. Bonds6

About 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol

1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol (PubChem CID 122694891) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol
PubChem CID122694891
Molecular FormulaC31H33FN6O2
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC Name1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C4CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H33FN6O2/c1-18-28(37(3)36-35-18)20-16-25-27(33-17-20)23-10-11-26(31(2,39)21-8-9-21)34-30(23)38(25)29(19-12-14-40-15-13-19)22-6-4-5-7-24(22)32/h4-7,10-11,16-17,19,21,29,39H,8-9,12-15H2,1-3H3/t29-,31?/m0/s1
InChIKeyDYROCPJTBSPVAQ-QHSFNAQHSA-N
XLogP5.46
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol?
The IUPAC name of 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol (CID 122694891) is 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol.
What is the SMILES notation for 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol?
The canonical SMILES for 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(O)C4CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol?
The InChIKey is DYROCPJTBSPVAQ-QHSFNAQHSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-18-28(37(3)36-35-18)20-16-25-27(33-17-20)23-10-11-26(31(2,39)21-8-9-21)34-30(23)38(25)29(19-12-14-40-15-13-19)22-6-4-5-7-24(22)32/h4-7,10-11,16-17,19,21,29,39H,8-9,12-15H2,1-3H3/t29-,31?/m0/s1.
What are the key properties of 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol?
1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol has a molecular weight of 540.64 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol is sourced from PubChem (CID 122694891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).