(3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione

C23H26N2O4 — CID 95855330

IUPAC(3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCOc1cccc(OC)c1CN1C[C@H]2N(C)C(=O)c3ccccc3C(=O)[C@@]2(C)C1
InChIInChI=1S/C23H26N2O4/c1-23-14-25(12-17-18(28-3)10-7-11-19(17)29-4)13-20(23)24(2)22(27)16-9-6-5-8-15(16)21(23)26/h5-11,20H,12-14H2,1-4H3/t20-,23+/m1/s1
InChIKeySKBHDLUCVXFNHB-OFNKIYASSA-N
MW394.47 g/mol
LogP2.86
Rot. Bonds4

About (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione

(3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (PubChem CID 95855330) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione.

Molecular Properties

Compound Name(3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
PubChem CID95855330
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCOc1cccc(OC)c1CN1C[C@H]2N(C)C(=O)c3ccccc3C(=O)[C@@]2(C)C1
InChIInChI=1S/C23H26N2O4/c1-23-14-25(12-17-18(28-3)10-7-11-19(17)29-4)13-20(23)24(2)22(27)16-9-6-5-8-15(16)21(23)26/h5-11,20H,12-14H2,1-4H3/t20-,23+/m1/s1
InChIKeySKBHDLUCVXFNHB-OFNKIYASSA-N
XLogP2.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-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)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The IUPAC name of (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (CID 95855330) is (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione.
What is the SMILES notation for (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The canonical SMILES for (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is COc1cccc(OC)c1CN1C[C@H]2N(C)C(=O)c3ccccc3C(=O)[C@@]2(C)C1.
What is the InChIKey of (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The InChIKey is SKBHDLUCVXFNHB-OFNKIYASSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23-14-25(12-17-18(28-3)10-7-11-19(17)29-4)13-20(23)24(2)22(27)16-9-6-5-8-15(16)21(23)26/h5-11,20H,12-14H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
(3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione has a molecular weight of 394.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-2-[(2,6-dimethoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is sourced from PubChem (CID 95855330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).