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

C22H27ClN2O — CID 11474195

IUPAC(6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN(C)Cc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C22H27ClN2O/c1-24(2)13-15-5-4-6-17-16(15)7-8-20-22(17)18-12-21(26)19(23)11-14(18)9-10-25(20)3/h4-6,11-12,20,22,26H,7-10,13H2,1-3H3/t20-,22+/m0/s1
InChIKeyYNWNWOPTGQTXJL-RBBKRZOGSA-N
MW370.92 g/mol
LogP4.04
Rot. Bonds2

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

(6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 11474195) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is (6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.

Molecular Properties

Compound Name(6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
PubChem CID11474195
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name(6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN(C)Cc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C22H27ClN2O/c1-24(2)13-15-5-4-6-17-16(15)7-8-20-22(17)18-12-21(26)19(23)11-14(18)9-10-25(20)3/h4-6,11-12,20,22,26H,7-10,13H2,1-3H3/t20-,22+/m0/s1
InChIKeyYNWNWOPTGQTXJL-RBBKRZOGSA-N
XLogP4.04
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-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-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The IUPAC name of (6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 11474195) is (6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.
What is the SMILES notation for (6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The canonical SMILES for (6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is CN(C)Cc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C.
What is the InChIKey of (6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The InChIKey is YNWNWOPTGQTXJL-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H27ClN2O/c1-24(2)13-15-5-4-6-17-16(15)7-8-20-22(17)18-12-21(26)19(23)11-14(18)9-10-25(20)3/h4-6,11-12,20,22,26H,7-10,13H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of (6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
(6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 370.92 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,13bS)-11-chloro-4-[(dimethylamino)methyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 11474195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).