(3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C20H21ClN2O2 — CID 67166519

IUPAC(3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C)C[C@H]32)cc1Cl
InChIInChI=1S/C20H21ClN2O2/c1-23-10-14-9-22-20(24)16-7-12(3-5-15(16)17(14)11-23)13-4-6-19(25-2)18(21)8-13/h3-8,14,17H,9-11H2,1-2H3,(H,22,24)/t14-,17-/m0/s1
InChIKeyDPQIFSGPQDYRMQ-YOEHRIQHSA-N
MW356.85 g/mol
LogP3.40
Rot. Bonds2

About (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67166519) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67166519
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C)C[C@H]32)cc1Cl
InChIInChI=1S/C20H21ClN2O2/c1-23-10-14-9-22-20(24)16-7-12(3-5-15(16)17(14)11-23)13-4-6-19(25-2)18(21)8-13/h3-8,14,17H,9-11H2,1-2H3,(H,22,24)/t14-,17-/m0/s1
InChIKeyDPQIFSGPQDYRMQ-YOEHRIQHSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67166519) is (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is COc1ccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C)C[C@H]32)cc1Cl.
What is the InChIKey of (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is DPQIFSGPQDYRMQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-23-10-14-9-22-20(24)16-7-12(3-5-15(16)17(14)11-23)13-4-6-19(25-2)18(21)8-13/h3-8,14,17H,9-11H2,1-2H3,(H,22,24)/t14-,17-/m0/s1.
What are the key properties of (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 356.85 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67166519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).