(3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one

C15H18ClNO2 — CID 102481891

IUPAC(3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one
SMILESCOc1ccc2c(c1)C[C@](C)(Cl)C[C@H]1CCC(=O)N21
InChIInChI=1S/C15H18ClNO2/c1-15(16)8-10-7-12(19-2)4-5-13(10)17-11(9-15)3-6-14(17)18/h4-5,7,11H,3,6,8-9H2,1-2H3/t11-,15+/m1/s1
InChIKeyOATPRNOARJWALU-ABAIWWIYSA-N
MW279.77 g/mol
LogP3.13
Rot. Bonds1

About (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one

(3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one (PubChem CID 102481891) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one.

Molecular Properties

Compound Name(3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one
PubChem CID102481891
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one
SMILESCOc1ccc2c(c1)C[C@](C)(Cl)C[C@H]1CCC(=O)N21
InChIInChI=1S/C15H18ClNO2/c1-15(16)8-10-7-12(19-2)4-5-13(10)17-11(9-15)3-6-14(17)18/h4-5,7,11H,3,6,8-9H2,1-2H3/t11-,15+/m1/s1
InChIKeyOATPRNOARJWALU-ABAIWWIYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one?
The IUPAC name of (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one (CID 102481891) is (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one.
What is the SMILES notation for (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one?
The canonical SMILES for (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one is COc1ccc2c(c1)C[C@](C)(Cl)C[C@H]1CCC(=O)N21.
What is the InChIKey of (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one?
The InChIKey is OATPRNOARJWALU-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-15(16)8-10-7-12(19-2)4-5-13(10)17-11(9-15)3-6-14(17)18/h4-5,7,11H,3,6,8-9H2,1-2H3/t11-,15+/m1/s1.
What are the key properties of (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one?
(3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one has a molecular weight of 279.77 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S)-5-chloro-8-methoxy-5-methyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-a][1]benzazepin-1-one is sourced from PubChem (CID 102481891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).