4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol

C18H22FN3O2 — CID 118931065

IUPAC4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESCOc1cc2c(cn1)-c1cncn1C2CCC1(F)CCC(O)CC1
InChIInChI=1S/C18H22FN3O2/c1-24-17-8-13-14(9-21-17)16-10-20-11-22(16)15(13)4-7-18(19)5-2-12(23)3-6-18/h8-12,15,23H,2-7H2,1H3
InChIKeyHRFCAQKBELHUGJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.28
Rot. Bonds4

About 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol

4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol (PubChem CID 118931065) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol
PubChem CID118931065
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESCOc1cc2c(cn1)-c1cncn1C2CCC1(F)CCC(O)CC1
InChIInChI=1S/C18H22FN3O2/c1-24-17-8-13-14(9-21-17)16-10-20-11-22(16)15(13)4-7-18(19)5-2-12(23)3-6-18/h8-12,15,23H,2-7H2,1H3
InChIKeyHRFCAQKBELHUGJ-UHFFFAOYSA-N
XLogP3.28
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol (CID 118931065) is 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol is COc1cc2c(cn1)-c1cncn1C2CCC1(F)CCC(O)CC1.
What is the InChIKey of 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The InChIKey is HRFCAQKBELHUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-24-17-8-13-14(9-21-17)16-10-20-11-22(16)15(13)4-7-18(19)5-2-12(23)3-6-18/h8-12,15,23H,2-7H2,1H3.
What are the key properties of 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol?
4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol has a molecular weight of 331.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 118931065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).