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

C24H23ClN2O — CID 11269330

IUPAC(6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccncc4)c3CC[C@@H]21
InChIInChI=1S/C24H23ClN2O/c1-27-12-9-16-13-21(25)23(28)14-20(16)24-19-4-2-3-17(15-7-10-26-11-8-15)18(19)5-6-22(24)27/h2-4,7-8,10-11,13-14,22,24,28H,5-6,9,12H2,1H3/t22-,24+/m0/s1
InChIKeyOPAOHONEUXVLNP-LADGPHEKSA-N
MW390.91 g/mol
LogP5.04
Rot. Bonds1

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

(6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 11269330) has the molecular formula C24H23ClN2O and a molecular weight of 390.91 g/mol. Its IUPAC name is (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.

Molecular Properties

Compound Name(6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
PubChem CID11269330
Molecular FormulaC24H23ClN2O
Molecular Weight390.91 g/mol
Exact Mass390.15
IUPAC Name(6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccncc4)c3CC[C@@H]21
InChIInChI=1S/C24H23ClN2O/c1-27-12-9-16-13-21(25)23(28)14-20(16)24-19-4-2-3-17(15-7-10-26-11-8-15)18(19)5-6-22(24)27/h2-4,7-8,10-11,13-14,22,24,28H,5-6,9,12H2,1H3/t22-,24+/m0/s1
InChIKeyOPAOHONEUXVLNP-LADGPHEKSA-N
XLogP5.04
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The IUPAC name of (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 11269330) is (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.
What is the SMILES notation for (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The canonical SMILES for (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccncc4)c3CC[C@@H]21.
What is the InChIKey of (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The InChIKey is OPAOHONEUXVLNP-LADGPHEKSA-N. The full InChI is InChI=1S/C24H23ClN2O/c1-27-12-9-16-13-21(25)23(28)14-20(16)24-19-4-2-3-17(15-7-10-26-11-8-15)18(19)5-6-22(24)27/h2-4,7-8,10-11,13-14,22,24,28H,5-6,9,12H2,1H3/t22-,24+/m0/s1.
What are the key properties of (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
(6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 390.91 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,13bS)-11-chloro-7-methyl-4-pyridin-4-yl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 11269330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).