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

C19H21ClN2O — CID 46231768

IUPAC(6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N)c3CC[C@@H]21
InChIInChI=1S/C19H21ClN2O/c1-22-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-16(21)12(13)5-6-17(19)22/h2-4,9-10,17,19,23H,5-8,21H2,1H3/t17-,19+/m0/s1
InChIKeyVLPGZLXTGTZSSM-PKOBYXMFSA-N
MW328.84 g/mol
LogP3.56
Rot. Bonds

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

(6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 46231768) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is (6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.

Molecular Properties

Compound Name(6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
PubChem CID46231768
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name(6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N)c3CC[C@@H]21
InChIInChI=1S/C19H21ClN2O/c1-22-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-16(21)12(13)5-6-17(19)22/h2-4,9-10,17,19,23H,5-8,21H2,1H3/t17-,19+/m0/s1
InChIKeyVLPGZLXTGTZSSM-PKOBYXMFSA-N
XLogP3.56
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The IUPAC name of (6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 46231768) is (6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.
What is the SMILES notation for (6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The canonical SMILES for (6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N)c3CC[C@@H]21.
What is the InChIKey of (6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The InChIKey is VLPGZLXTGTZSSM-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-22-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-16(21)12(13)5-6-17(19)22/h2-4,9-10,17,19,23H,5-8,21H2,1H3/t17-,19+/m0/s1.
What are the key properties of (6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
(6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 328.84 g/mol, XLogP of 3.56, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,13bS)-4-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 46231768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).