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

C25H23ClN2O3 — CID 46231995

IUPAC(6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc([N+](=O)[O-])c4)c3CC[C@@H]21
InChIInChI=1S/C25H23ClN2O3/c1-27-11-10-16-13-22(26)24(29)14-21(16)25-20-7-3-6-18(19(20)8-9-23(25)27)15-4-2-5-17(12-15)28(30)31/h2-7,12-14,23,25,29H,8-11H2,1H3/t23-,25+/m0/s1
InChIKeyZFVZMDQRPQIZMH-UKILVPOCSA-N
MW434.92 g/mol
LogP5.56
Rot. Bonds2

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

(6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (PubChem CID 46231995) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is (6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-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-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
PubChem CID46231995
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name(6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
SMILESCN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc([N+](=O)[O-])c4)c3CC[C@@H]21
InChIInChI=1S/C25H23ClN2O3/c1-27-11-10-16-13-22(26)24(29)14-21(16)25-20-7-3-6-18(19(20)8-9-23(25)27)15-4-2-5-17(12-15)28(30)31/h2-7,12-14,23,25,29H,8-11H2,1H3/t23-,25+/m0/s1
InChIKeyZFVZMDQRPQIZMH-UKILVPOCSA-N
XLogP5.56
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of (6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-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-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol (CID 46231995) is (6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-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-(3-nitrophenyl)-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-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc([N+](=O)[O-])c4)c3CC[C@@H]21.
What is the InChIKey of (6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
The InChIKey is ZFVZMDQRPQIZMH-UKILVPOCSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-27-11-10-16-13-22(26)24(29)14-21(16)25-20-7-3-6-18(19(20)8-9-23(25)27)15-4-2-5-17(12-15)28(30)31/h2-7,12-14,23,25,29H,8-11H2,1H3/t23-,25+/m0/s1.
What are the key properties of (6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol?
(6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol has a molecular weight of 434.92 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,13bS)-11-chloro-7-methyl-4-(3-nitrophenyl)-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol is sourced from PubChem (CID 46231995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).