(3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione

C20H19ClN2O2 — CID 46973928

IUPAC(3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESC[C@]12CN(Cc3ccccc3Cl)C[C@H]1NC(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19ClN2O2/c1-20-12-23(10-13-6-2-5-9-16(13)21)11-17(20)22-19(25)15-8-4-3-7-14(15)18(20)24/h2-9,17H,10-12H2,1H3,(H,22,25)/t17-,20+/m1/s1
InChIKeyGXCDRZZIEAPTBO-XLIONFOSSA-N
MW354.84 g/mol
LogP3.16
Rot. Bonds2

About (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione

(3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione (PubChem CID 46973928) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione.

Molecular Properties

Compound Name(3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
PubChem CID46973928
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESC[C@]12CN(Cc3ccccc3Cl)C[C@H]1NC(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19ClN2O2/c1-20-12-23(10-13-6-2-5-9-16(13)21)11-17(20)22-19(25)15-8-4-3-7-14(15)18(20)24/h2-9,17H,10-12H2,1H3,(H,22,25)/t17-,20+/m1/s1
InChIKeyGXCDRZZIEAPTBO-XLIONFOSSA-N
XLogP3.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
The IUPAC name of (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione (CID 46973928) is (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione.
What is the SMILES notation for (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
The canonical SMILES for (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione is C[C@]12CN(Cc3ccccc3Cl)C[C@H]1NC(=O)c1ccccc1C2=O.
What is the InChIKey of (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
The InChIKey is GXCDRZZIEAPTBO-XLIONFOSSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-20-12-23(10-13-6-2-5-9-16(13)21)11-17(20)22-19(25)15-8-4-3-7-14(15)18(20)24/h2-9,17H,10-12H2,1H3,(H,22,25)/t17-,20+/m1/s1.
What are the key properties of (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
(3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione has a molecular weight of 354.84 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-2-[(2-chlorophenyl)methyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione is sourced from PubChem (CID 46973928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).