(3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione

C23H26N2O3 — CID 46973930

IUPAC(3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3ccc(OC)cc3)C[C@@H]12
InChIInChI=1S/C23H26N2O3/c1-4-25-20-14-24(13-16-9-11-17(28-3)12-10-16)15-23(20,2)21(26)18-7-5-6-8-19(18)22(25)27/h5-12,20H,4,13-15H2,1-3H3/t20-,23+/m1/s1
InChIKeyUAWPYGYNAFQHOP-OFNKIYASSA-N
MW378.47 g/mol
LogP3.24
Rot. Bonds4

About (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione

(3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (PubChem CID 46973930) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione.

Molecular Properties

Compound Name(3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
PubChem CID46973930
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3ccc(OC)cc3)C[C@@H]12
InChIInChI=1S/C23H26N2O3/c1-4-25-20-14-24(13-16-9-11-17(28-3)12-10-16)15-23(20,2)21(26)18-7-5-6-8-19(18)22(25)27/h5-12,20H,4,13-15H2,1-3H3/t20-,23+/m1/s1
InChIKeyUAWPYGYNAFQHOP-OFNKIYASSA-N
XLogP3.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The IUPAC name of (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (CID 46973930) is (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione.
What is the SMILES notation for (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The canonical SMILES for (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is CCN1C(=O)c2ccccc2C(=O)[C@@]2(C)CN(Cc3ccc(OC)cc3)C[C@@H]12.
What is the InChIKey of (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The InChIKey is UAWPYGYNAFQHOP-OFNKIYASSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-25-20-14-24(13-16-9-11-17(28-3)12-10-16)15-23(20,2)21(26)18-7-5-6-8-19(18)22(25)27/h5-12,20H,4,13-15H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
(3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione has a molecular weight of 378.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is sourced from PubChem (CID 46973930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).