(3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide

C22H25N3O2 — CID 66821462

IUPAC(3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide
SMILESCN1C[C@@H]2CNC(=O)c3cc(C(=O)NCCc4ccccc4)ccc3[C@H]2C1
InChIInChI=1S/C22H25N3O2/c1-25-13-17-12-24-22(27)19-11-16(7-8-18(19)20(17)14-25)21(26)23-10-9-15-5-3-2-4-6-15/h2-8,11,17,20H,9-10,12-14H2,1H3,(H,23,26)(H,24,27)/t17-,20-/m0/s1
InChIKeyOBLBFMXGXWTUTG-PXNSSMCTSA-N
MW363.46 g/mol
LogP2.05
Rot. Bonds4

About (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide

(3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide (PubChem CID 66821462) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide.

Molecular Properties

Compound Name(3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide
PubChem CID66821462
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide
SMILESCN1C[C@@H]2CNC(=O)c3cc(C(=O)NCCc4ccccc4)ccc3[C@H]2C1
InChIInChI=1S/C22H25N3O2/c1-25-13-17-12-24-22(27)19-11-16(7-8-18(19)20(17)14-25)21(26)23-10-9-15-5-3-2-4-6-15/h2-8,11,17,20H,9-10,12-14H2,1H3,(H,23,26)(H,24,27)/t17-,20-/m0/s1
InChIKeyOBLBFMXGXWTUTG-PXNSSMCTSA-N
XLogP2.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide with MolForge

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Related Compounds

methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
CID 54673688
(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821129
(5S)-5-methyl-N-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
CID 69247574
(3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid
CID 67169682
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821521
3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-phenylethyl)benzamide
CID 42347308
2-(3-methylphenyl)-1,3-dioxo-N-(2-phenylethyl)isoindole-5-carboxamide
CID 17361193
2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 178187800
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
CID 98093023
3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092

Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide?
The IUPAC name of (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide (CID 66821462) is (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide.
What is the SMILES notation for (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide?
The canonical SMILES for (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide is CN1C[C@@H]2CNC(=O)c3cc(C(=O)NCCc4ccccc4)ccc3[C@H]2C1.
What is the InChIKey of (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide?
The InChIKey is OBLBFMXGXWTUTG-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-25-13-17-12-24-22(27)19-11-16(7-8-18(19)20(17)14-25)21(26)23-10-9-15-5-3-2-4-6-15/h2-8,11,17,20H,9-10,12-14H2,1H3,(H,23,26)(H,24,27)/t17-,20-/m0/s1.
What are the key properties of (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide?
(3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide is sourced from PubChem (CID 66821462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).