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

C19H19BrClNO — CID 71026253

IUPAC(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cc(Br)ccc3CC[C@@H]21
InChIInChI=1S/C19H19BrClNO/c1-22-7-6-12-8-16(21)18(23)10-15(12)19-14-9-13(20)4-2-11(14)3-5-17(19)22/h2,4,8-10,17,19,23H,3,5-7H2,1H3/t17-,19?/m0/s1
InChIKeyMJYXWRPBCQQINT-KKFHFHRHSA-N
MW392.72 g/mol
LogP4.74
Rot. Bonds

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

(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 71026253) has the molecular formula C19H19BrClNO and a molecular weight of 392.72 g/mol. Its IUPAC name is (6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.

Molecular Properties

Compound Name(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
PubChem CID71026253
Molecular FormulaC19H19BrClNO
Molecular Weight392.72 g/mol
Exact Mass391.03
IUPAC Name(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cc(Br)ccc3CC[C@@H]21
InChIInChI=1S/C19H19BrClNO/c1-22-7-6-12-8-16(21)18(23)10-15(12)19-14-9-13(20)4-2-11(14)3-5-17(19)22/h2,4,8-10,17,19,23H,3,5-7H2,1H3/t17-,19?/m0/s1
InChIKeyMJYXWRPBCQQINT-KKFHFHRHSA-N
XLogP4.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.72
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The IUPAC name of (6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 71026253) is (6aS)-2-bromo-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)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The canonical SMILES for (6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is CN1CCc2cc(Cl)c(O)cc2C2c3cc(Br)ccc3CC[C@@H]21.
What is the InChIKey of (6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The InChIKey is MJYXWRPBCQQINT-KKFHFHRHSA-N. The full InChI is InChI=1S/C19H19BrClNO/c1-22-7-6-12-8-16(21)18(23)10-15(12)19-14-9-13(20)4-2-11(14)3-5-17(19)22/h2,4,8-10,17,19,23H,3,5-7H2,1H3/t17-,19?/m0/s1.
What are the key properties of (6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 392.72 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 71026253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).