(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine

C23H18N2O2S — CID 6975712

IUPAC(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
SMILESO=[N+]([O-])c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1
InChIInChI=1S/C23H18N2O2S/c26-25(27)17-12-9-16(10-13-17)23-19-14-11-15-5-1-2-6-18(15)22(19)24-20-7-3-4-8-21(20)28-23/h1-10,12-13,19,23H,11,14H2/t19-,23-/m1/s1
InChIKeyNVTLULUUOSTOCF-AUSIDOKSSA-N
MW386.48 g/mol
LogP6.12
Rot. Bonds2

About (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine

(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine (PubChem CID 6975712) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
PubChem CID6975712
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
SMILESO=[N+]([O-])c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1
InChIInChI=1S/C23H18N2O2S/c26-25(27)17-12-9-16(10-13-17)23-19-14-11-15-5-1-2-6-18(15)22(19)24-20-7-3-4-8-21(20)28-23/h1-10,12-13,19,23H,11,14H2/t19-,23-/m1/s1
InChIKeyNVTLULUUOSTOCF-AUSIDOKSSA-N
XLogP6.12
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
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'}

Analyze (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine 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 (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
The IUPAC name of (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine (CID 6975712) is (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
The canonical SMILES for (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine is O=[N+]([O-])c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1.
What is the InChIKey of (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
The InChIKey is NVTLULUUOSTOCF-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H18N2O2S/c26-25(27)17-12-9-16(10-13-17)23-19-14-11-15-5-1-2-6-18(15)22(19)24-20-7-3-4-8-21(20)28-23/h1-10,12-13,19,23H,11,14H2/t19-,23-/m1/s1.
What are the key properties of (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine has a molecular weight of 386.48 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 6975712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).