(7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol

C18H20ClNO2 — CID 139477135

IUPAC(7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol
SMILESOCc1ccc2c(c1)NCCCCc1cc(Cl)ccc1CO2
InChIInChI=1S/C18H20ClNO2/c19-16-6-5-15-12-22-18-7-4-13(11-21)9-17(18)20-8-2-1-3-14(15)10-16/h4-7,9-10,20-21H,1-3,8,11-12H2
InChIKeyMPXDENZHGYOKKJ-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.16
Rot. Bonds1

About (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol

(7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol (PubChem CID 139477135) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol.

Molecular Properties

Compound Name(7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol
PubChem CID139477135
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name(7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol
SMILESOCc1ccc2c(c1)NCCCCc1cc(Cl)ccc1CO2
InChIInChI=1S/C18H20ClNO2/c19-16-6-5-15-12-22-18-7-4-13(11-21)9-17(18)20-8-2-1-3-14(15)10-16/h4-7,9-10,20-21H,1-3,8,11-12H2
InChIKeyMPXDENZHGYOKKJ-UHFFFAOYSA-N
XLogP4.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol?
The IUPAC name of (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol (CID 139477135) is (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol.
What is the SMILES notation for (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol?
The canonical SMILES for (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol is OCc1ccc2c(c1)NCCCCc1cc(Cl)ccc1CO2.
What is the InChIKey of (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol?
The InChIKey is MPXDENZHGYOKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c19-16-6-5-15-12-22-18-7-4-13(11-21)9-17(18)20-8-2-1-3-14(15)10-16/h4-7,9-10,20-21H,1-3,8,11-12H2.
What are the key properties of (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol?
(7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol has a molecular weight of 317.82 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)methanol is sourced from PubChem (CID 139477135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).