(3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride

C21H21ClN2O2 — CID 66821537

IUPAC(3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
SMILESCl.O=C1CCc2ccc(-c3ccc4c(c3)C(=O)NC[C@@H]3CNC[C@@H]43)cc21
InChIInChI=1S/C21H20N2O2.ClH/c24-20-6-4-12-1-2-13(7-17(12)20)14-3-5-16-18(8-14)21(25)23-10-15-9-22-11-19(15)16;/h1-3,5,7-8,15,19,22H,4,6,9-11H2,(H,23,25);1H/t15-,19+;/m0./s1
InChIKeyPPCJENAVENNPQP-WRRDZZDISA-N
MW368.86 g/mol
LogP2.95
Rot. Bonds1

About (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride

(3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride (PubChem CID 66821537) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride.

Molecular Properties

Compound Name(3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
PubChem CID66821537
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name(3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
SMILESCl.O=C1CCc2ccc(-c3ccc4c(c3)C(=O)NC[C@@H]3CNC[C@@H]43)cc21
InChIInChI=1S/C21H20N2O2.ClH/c24-20-6-4-12-1-2-13(7-17(12)20)14-3-5-16-18(8-14)21(25)23-10-15-9-22-11-19(15)16;/h1-3,5,7-8,15,19,22H,4,6,9-11H2,(H,23,25);1H/t15-,19+;/m0./s1
InChIKeyPPCJENAVENNPQP-WRRDZZDISA-N
XLogP2.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride?
The IUPAC name of (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride (CID 66821537) is (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride.
What is the SMILES notation for (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride?
The canonical SMILES for (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride is Cl.O=C1CCc2ccc(-c3ccc4c(c3)C(=O)NC[C@@H]3CNC[C@@H]43)cc21.
What is the InChIKey of (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride?
The InChIKey is PPCJENAVENNPQP-WRRDZZDISA-N. The full InChI is InChI=1S/C21H20N2O2.ClH/c24-20-6-4-12-1-2-13(7-17(12)20)14-3-5-16-18(8-14)21(25)23-10-15-9-22-11-19(15)16;/h1-3,5,7-8,15,19,22H,4,6,9-11H2,(H,23,25);1H/t15-,19+;/m0./s1.
What are the key properties of (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride?
(3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride has a molecular weight of 368.86 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-8-(3-oxo-1,2-dihydroinden-5-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride is sourced from PubChem (CID 66821537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).