1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol

C22H24ClFN4O — CID 71008390

IUPAC1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol
SMILESOC(Cn1c2c(c3nc(CF)cnc31)C1CCCCN1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN4O/c23-15-6-4-14(5-7-15)19(29)13-28-18-8-10-27-9-2-1-3-17(27)20(18)21-22(28)25-12-16(11-24)26-21/h4-7,12,17,19,29H,1-3,8-11,13H2
InChIKeyFLOQQWXKBVSXJI-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.37
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol

1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol (PubChem CID 71008390) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol
PubChem CID71008390
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol
SMILESOC(Cn1c2c(c3nc(CF)cnc31)C1CCCCN1CC2)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClFN4O/c23-15-6-4-14(5-7-15)19(29)13-28-18-8-10-27-9-2-1-3-17(27)20(18)21-22(28)25-12-16(11-24)26-21/h4-7,12,17,19,29H,1-3,8-11,13H2
InChIKeyFLOQQWXKBVSXJI-UHFFFAOYSA-N
XLogP4.37
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol (CID 71008390) is 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol is OC(Cn1c2c(c3nc(CF)cnc31)C1CCCCN1CC2)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol?
The InChIKey is FLOQQWXKBVSXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O/c23-15-6-4-14(5-7-15)19(29)13-28-18-8-10-27-9-2-1-3-17(27)20(18)21-22(28)25-12-16(11-24)26-21/h4-7,12,17,19,29H,1-3,8-11,13H2.
What are the key properties of 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol?
1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol has a molecular weight of 414.91 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[15-(fluoromethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl]ethanol is sourced from PubChem (CID 71008390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).