3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol

C27H32FNO2 — CID 90840575

IUPAC3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol
SMILESCC1Oc2ccccc2-c2c(C3CCCCC3)c3ccccc3n2CC1(F)CCCO
InChIInChI=1S/C27H32FNO2/c1-19-27(28,16-9-17-30)18-29-23-14-7-5-12-21(23)25(20-10-3-2-4-11-20)26(29)22-13-6-8-15-24(22)31-19/h5-8,12-15,19-20,30H,2-4,9-11,16-18H2,1H3
InChIKeyIDPPDWPCLNWRAB-UHFFFAOYSA-N
MW421.56 g/mol
LogP6.62
Rot. Bonds4

About 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol

3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol (PubChem CID 90840575) has the molecular formula C27H32FNO2 and a molecular weight of 421.56 g/mol. Its IUPAC name is 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol.

Molecular Properties

Compound Name3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol
PubChem CID90840575
Molecular FormulaC27H32FNO2
Molecular Weight421.56 g/mol
Exact Mass421.24
IUPAC Name3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol
SMILESCC1Oc2ccccc2-c2c(C3CCCCC3)c3ccccc3n2CC1(F)CCCO
InChIInChI=1S/C27H32FNO2/c1-19-27(28,16-9-17-30)18-29-23-14-7-5-12-21(23)25(20-10-3-2-4-11-20)26(29)22-13-6-8-15-24(22)31-19/h5-8,12-15,19-20,30H,2-4,9-11,16-18H2,1H3
InChIKeyIDPPDWPCLNWRAB-UHFFFAOYSA-N
XLogP6.62
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol?
The IUPAC name of 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol (CID 90840575) is 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol.
What is the SMILES notation for 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol?
The canonical SMILES for 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol is CC1Oc2ccccc2-c2c(C3CCCCC3)c3ccccc3n2CC1(F)CCCO.
What is the InChIKey of 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol?
The InChIKey is IDPPDWPCLNWRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO2/c1-19-27(28,16-9-17-30)18-29-23-14-7-5-12-21(23)25(20-10-3-2-4-11-20)26(29)22-13-6-8-15-24(22)31-19/h5-8,12-15,19-20,30H,2-4,9-11,16-18H2,1H3.
What are the key properties of 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol?
3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol has a molecular weight of 421.56 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(19-cyclohexyl-10-fluoro-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propan-1-ol is sourced from PubChem (CID 90840575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).