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

C19H19ClN2O3 — CID 143031206

IUPAC(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cccc([N+](=O)[O-])c3CC[C@@H]21
InChIInChI=1S/C19H19ClN2O3/c1-21-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-16(22(24)25)12(13)5-6-17(19)21/h2-4,9-10,17,19,23H,5-8H2,1H3/t17-,19?/m0/s1
InChIKeyLJLRPXXIENGWDI-KKFHFHRHSA-N
MW358.83 g/mol
LogP3.89
Rot. Bonds1

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

(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 143031206) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is (6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.

Molecular Properties

Compound Name(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
PubChem CID143031206
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2C2c3cccc([N+](=O)[O-])c3CC[C@@H]21
InChIInChI=1S/C19H19ClN2O3/c1-21-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-16(22(24)25)12(13)5-6-17(19)21/h2-4,9-10,17,19,23H,5-8H2,1H3/t17-,19?/m0/s1
InChIKeyLJLRPXXIENGWDI-KKFHFHRHSA-N
XLogP3.89
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6aS,13bS)-11-chloro-12-hydroxy-N,N,7-trimethyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboxamide
CID 11211315
(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;hydrochloride
CID 135797830
(6aS,13bS)-11-chloro-4-[4-(hydroxymethyl)phenyl]-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46232134
N-[(6aS,13bS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl]-4-fluorobenzenesulfonamide
CID 11340741
4-[(benzhydrylamino)methyl]-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 11477715
(6aS,13bR)-3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 46231646
3-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 75180270
1-(11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-4-yl)-3-(2,6-dichloro-4-pyridinyl)urea
CID 11466490
(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 71026253
prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate
CID 143031216
(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
CID 67852310
4-methyl-1-(4-nitro-2,3-dihydro-1H-inden-1-yl)piperidine
CID 165486714

Frequently Asked Questions

What is the IUPAC name of (6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The IUPAC name of (6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 143031206) is (6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol.
What is the SMILES notation for (6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The canonical SMILES for (6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is CN1CCc2cc(Cl)c(O)cc2C2c3cccc([N+](=O)[O-])c3CC[C@@H]21.
What is the InChIKey of (6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The InChIKey is LJLRPXXIENGWDI-KKFHFHRHSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-21-8-7-11-9-15(20)18(23)10-14(11)19-13-3-2-4-16(22(24)25)12(13)5-6-17(19)21/h2-4,9-10,17,19,23H,5-8H2,1H3/t17-,19?/m0/s1.
What are the key properties of (6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
(6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 358.83 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-11-chloro-7-methyl-4-nitro-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 143031206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).