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

C21H20N2O3 — CID 67167710

IUPAC(3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1CCOc2ccc(-c3ccc4c(c3)C(=O)NC[C@@H]3CNC[C@@H]43)cc21
InChIInChI=1S/C21H20N2O3/c24-19-5-6-26-20-4-2-13(8-17(19)20)12-1-3-15-16(7-12)21(25)23-10-14-9-22-11-18(14)15/h1-4,7-8,14,18,22H,5-6,9-11H2,(H,23,25)/t14-,18+/m0/s1
InChIKeyJKRTZAMZPSNYEL-KBXCAEBGSA-N
MW348.40 g/mol
LogP2.37
Rot. Bonds1

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

(3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67167710) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67167710
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1CCOc2ccc(-c3ccc4c(c3)C(=O)NC[C@@H]3CNC[C@@H]43)cc21
InChIInChI=1S/C21H20N2O3/c24-19-5-6-26-20-4-2-13(8-17(19)20)12-1-3-15-16(7-12)21(25)23-10-14-9-22-11-18(14)15/h1-4,7-8,14,18,22H,5-6,9-11H2,(H,23,25)/t14-,18+/m0/s1
InChIKeyJKRTZAMZPSNYEL-KBXCAEBGSA-N
XLogP2.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (CID 67167710) is (3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is O=C1CCOc2ccc(-c3ccc4c(c3)C(=O)NC[C@@H]3CNC[C@@H]43)cc21.
What is the InChIKey of (3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is JKRTZAMZPSNYEL-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-19-5-6-26-20-4-2-13(8-17(19)20)12-1-3-15-16(7-12)21(25)23-10-14-9-22-11-18(14)15/h1-4,7-8,14,18,22H,5-6,9-11H2,(H,23,25)/t14-,18+/m0/s1.
What are the key properties of (3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 348.40 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67167710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).