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

C22H24N2O3 — CID 95855315

IUPAC(3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCOc1cccc(CN2C[C@H]3N(C)C(=O)c4ccccc4C(=O)[C@@]3(C)C2)c1
InChIInChI=1S/C22H24N2O3/c1-22-14-24(12-15-7-6-8-16(11-15)27-3)13-19(22)23(2)21(26)18-10-5-4-9-17(18)20(22)25/h4-11,19H,12-14H2,1-3H3/t19-,22+/m1/s1
InChIKeyMKVUQTPMCXPCBI-KNQAVFIVSA-N
MW364.44 g/mol
LogP2.85
Rot. Bonds3

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

(3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (PubChem CID 95855315) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione.

Molecular Properties

Compound Name(3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
PubChem CID95855315
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name(3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCOc1cccc(CN2C[C@H]3N(C)C(=O)c4ccccc4C(=O)[C@@]3(C)C2)c1
InChIInChI=1S/C22H24N2O3/c1-22-14-24(12-15-7-6-8-16(11-15)27-3)13-19(22)23(2)21(26)18-10-5-4-9-17(18)20(22)25/h4-11,19H,12-14H2,1-3H3/t19-,22+/m1/s1
InChIKeyMKVUQTPMCXPCBI-KNQAVFIVSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(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
(3aS,10aS)-4-ethyl-10a-methyl-2-(pyridin-4-ylmethyl)-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 46967579
(3aS,10aS)-2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 95855057
[4-[(3-methoxyphenyl)methyl]-6,6-dimethylmorpholin-2-yl]methanamine
CID 114782598
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[(3-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863142
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162801184
1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 17023570
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
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(8aR)-7-[(3-methoxyphenyl)methyl]-2-phenyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537049

Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The IUPAC name of (3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione (CID 95855315) is (3aS,10aS)-2-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The canonical SMILES for (3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is COc1cccc(CN2C[C@H]3N(C)C(=O)c4ccccc4C(=O)[C@@]3(C)C2)c1.
What is the InChIKey of (3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
The InChIKey is MKVUQTPMCXPCBI-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22-14-24(12-15-7-6-8-16(11-15)27-3)13-19(22)23(2)21(26)18-10-5-4-9-17(18)20(22)25/h4-11,19H,12-14H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of (3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione?
(3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione has a molecular weight of 364.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-2-[(3-methoxyphenyl)methyl]-4,10a-dimethyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione is sourced from PubChem (CID 95855315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).