3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol

C16H17ClN2O — CID 77431705

IUPAC3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol
SMILESCC(Cl)C1CNc2cc(O)c3ccc4c(c3c21)CCN4
InChIInChI=1S/C16H17ClN2O/c1-8(17)11-7-19-13-6-14(20)10-2-3-12-9(4-5-18-12)15(10)16(11)13/h2-3,6,8,11,18-20H,4-5,7H2,1H3
InChIKeyIYKTYTGXAIPFHC-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.65
Rot. Bonds1

About 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol

3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol (PubChem CID 77431705) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol.

Molecular Properties

Compound Name3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol
PubChem CID77431705
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol
SMILESCC(Cl)C1CNc2cc(O)c3ccc4c(c3c21)CCN4
InChIInChI=1S/C16H17ClN2O/c1-8(17)11-7-19-13-6-14(20)10-2-3-12-9(4-5-18-12)15(10)16(11)13/h2-3,6,8,11,18-20H,4-5,7H2,1H3
InChIKeyIYKTYTGXAIPFHC-UHFFFAOYSA-N
XLogP3.65
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol?
The IUPAC name of 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol (CID 77431705) is 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol.
What is the SMILES notation for 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol?
The canonical SMILES for 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol is CC(Cl)C1CNc2cc(O)c3ccc4c(c3c21)CCN4.
What is the InChIKey of 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol?
The InChIKey is IYKTYTGXAIPFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-8(17)11-7-19-13-6-14(20)10-2-3-12-9(4-5-18-12)15(10)16(11)13/h2-3,6,8,11,18-20H,4-5,7H2,1H3.
What are the key properties of 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol?
3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol has a molecular weight of 288.78 g/mol, XLogP of 3.65, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5,13-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,6,8,10,12(16)-pentaen-8-ol is sourced from PubChem (CID 77431705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).