(3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C18H22N2O — CID 123772704

IUPAC(3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@H]2CNC(=O)c3cc(C=CC4CC4)ccc3[C@@H]2C1
InChIInChI=1S/C18H22N2O/c1-20-10-14-9-19-18(21)16-8-13(5-4-12-2-3-12)6-7-15(16)17(14)11-20/h4-8,12,14,17H,2-3,9-11H2,1H3,(H,19,21)/t14-,17-/m1/s1
InChIKeyPWGHHMRSIDJLEM-RHSMWYFYSA-N
MW282.39 g/mol
LogP2.50
Rot. Bonds2

About (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 123772704) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID123772704
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@H]2CNC(=O)c3cc(C=CC4CC4)ccc3[C@@H]2C1
InChIInChI=1S/C18H22N2O/c1-20-10-14-9-19-18(21)16-8-13(5-4-12-2-3-12)6-7-15(16)17(14)11-20/h4-8,12,14,17H,2-3,9-11H2,1H3,(H,19,21)/t14-,17-/m1/s1
InChIKeyPWGHHMRSIDJLEM-RHSMWYFYSA-N
XLogP2.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 123772704) is (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CN1C[C@H]2CNC(=O)c3cc(C=CC4CC4)ccc3[C@@H]2C1.
What is the InChIKey of (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is PWGHHMRSIDJLEM-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-20-10-14-9-19-18(21)16-8-13(5-4-12-2-3-12)6-7-15(16)17(14)11-20/h4-8,12,14,17H,2-3,9-11H2,1H3,(H,19,21)/t14-,17-/m1/s1.
What are the key properties of (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 282.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 123772704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).