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

C17H18ClN3O — CID 67167919

IUPAC(3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@H]2CNC(=O)c3cc(-c4[nH]ccc4Cl)ccc3[C@@H]2C1
InChIInChI=1S/C17H18ClN3O/c1-21-8-11-7-20-17(22)13-6-10(16-15(18)4-5-19-16)2-3-12(13)14(11)9-21/h2-6,11,14,19H,7-9H2,1H3,(H,20,22)/t11-,14-/m1/s1
InChIKeyXYFDXZNXOPEURZ-BXUZGUMPSA-N
MW315.80 g/mol
LogP2.72
Rot. Bonds1

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

(3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67167919) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is (3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67167919
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name(3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@H]2CNC(=O)c3cc(-c4[nH]ccc4Cl)ccc3[C@@H]2C1
InChIInChI=1S/C17H18ClN3O/c1-21-8-11-7-20-17(22)13-6-10(16-15(18)4-5-19-16)2-3-12(13)14(11)9-21/h2-6,11,14,19H,7-9H2,1H3,(H,20,22)/t11-,14-/m1/s1
InChIKeyXYFDXZNXOPEURZ-BXUZGUMPSA-N
XLogP2.72
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-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 (3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67167919) is (3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-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-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CN1C[C@H]2CNC(=O)c3cc(-c4[nH]ccc4Cl)ccc3[C@@H]2C1.
What is the InChIKey of (3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is XYFDXZNXOPEURZ-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-21-8-11-7-20-17(22)13-6-10(16-15(18)4-5-19-16)2-3-12(13)14(11)9-21/h2-6,11,14,19H,7-9H2,1H3,(H,20,22)/t11-,14-/m1/s1.
What are the key properties of (3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 315.80 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67167919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).