2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol

C18H19ClN2O — CID 71463576

IUPAC2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol
SMILESNc1c2c(nc3cc(Cl)ccc13)C[C@H]1C=C(CCO)C[C@@H]2C1
InChIInChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1
InChIKeyGAOPELPOAHCRBF-NWDGAFQWSA-N
MW314.82 g/mol
LogP3.83
Rot. Bonds2

About 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol

2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol (PubChem CID 71463576) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol
PubChem CID71463576
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol
SMILESNc1c2c(nc3cc(Cl)ccc13)C[C@H]1C=C(CCO)C[C@@H]2C1
InChIInChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1
InChIKeyGAOPELPOAHCRBF-NWDGAFQWSA-N
XLogP3.83
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol?
The IUPAC name of 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol (CID 71463576) is 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol.
What is the SMILES notation for 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol?
The canonical SMILES for 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol is Nc1c2c(nc3cc(Cl)ccc13)C[C@H]1C=C(CCO)C[C@@H]2C1.
What is the InChIKey of 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol?
The InChIKey is GAOPELPOAHCRBF-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1.
What are the key properties of 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol?
2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol has a molecular weight of 314.82 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,13S)-3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl]ethanol is sourced from PubChem (CID 71463576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).