(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol

C19H20ClNO2 — CID 46231784

IUPAC(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(O)c3CC[C@@H]21
InChIInChI=1S/C19H20ClNO2/c1-21-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-17(22)12(13)5-6-16(19)21/h2-4,9-10,16,19,22-23H,5-8H2,1H3/t16-,19+/m0/s1
InChIKeyRANYBZPZDFYJIV-QFBILLFUSA-N
MW329.83 g/mol
LogP3.69
Rot. Bonds

About (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol

(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol (PubChem CID 46231784) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol.

Molecular Properties

Compound Name(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol
PubChem CID46231784
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(O)c3CC[C@@H]21
InChIInChI=1S/C19H20ClNO2/c1-21-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-17(22)12(13)5-6-16(19)21/h2-4,9-10,16,19,22-23H,5-8H2,1H3/t16-,19+/m0/s1
InChIKeyRANYBZPZDFYJIV-QFBILLFUSA-N
XLogP3.69
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol?
The IUPAC name of (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol (CID 46231784) is (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol.
What is the SMILES notation for (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol?
The canonical SMILES for (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(O)c3CC[C@@H]21.
What is the InChIKey of (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol?
The InChIKey is RANYBZPZDFYJIV-QFBILLFUSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-21-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-17(22)12(13)5-6-16(19)21/h2-4,9-10,16,19,22-23H,5-8H2,1H3/t16-,19+/m0/s1.
What are the key properties of (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol?
(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol has a molecular weight of 329.83 g/mol, XLogP of 3.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4,12-diol is sourced from PubChem (CID 46231784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).