1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol

C23H25ClFN3O — CID 71007670

IUPAC1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCCN1CC2)c1ccc(F)cc1
InChIInChI=1S/C23H25ClFN3O/c1-23(29,15-5-7-17(25)8-6-15)14-28-20-9-11-27-10-3-2-4-19(27)21(20)18-12-16(24)13-26-22(18)28/h5-8,12-13,19,29H,2-4,9-11,14H2,1H3
InChIKeyRKDIFLUOHSZWEK-UHFFFAOYSA-N
MW413.92 g/mol
LogP4.82
Rot. Bonds3

About 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol

1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol (PubChem CID 71007670) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol
PubChem CID71007670
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCCN1CC2)c1ccc(F)cc1
InChIInChI=1S/C23H25ClFN3O/c1-23(29,15-5-7-17(25)8-6-15)14-28-20-9-11-27-10-3-2-4-19(27)21(20)18-12-16(24)13-26-22(18)28/h5-8,12-13,19,29H,2-4,9-11,14H2,1H3
InChIKeyRKDIFLUOHSZWEK-UHFFFAOYSA-N
XLogP4.82
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol?
The IUPAC name of 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol (CID 71007670) is 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol.
What is the SMILES notation for 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol?
The canonical SMILES for 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol is CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCCN1CC2)c1ccc(F)cc1.
What is the InChIKey of 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol?
The InChIKey is RKDIFLUOHSZWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-23(29,15-5-7-17(25)8-6-15)14-28-20-9-11-27-10-3-2-4-19(27)21(20)18-12-16(24)13-26-22(18)28/h5-8,12-13,19,29H,2-4,9-11,14H2,1H3.
What are the key properties of 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol?
1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol has a molecular weight of 413.92 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-(4-fluorophenyl)propan-2-ol is sourced from PubChem (CID 71007670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).