(9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione

C11H15NO2 — CID 95003961

IUPAC(9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione
SMILESC[C@]12CCC(=O)C=C1CCCC(=O)N2
InChIInChI=1S/C11H15NO2/c1-11-6-5-9(13)7-8(11)3-2-4-10(14)12-11/h7H,2-6H2,1H3,(H,12,14)/t11-/m0/s1
InChIKeyOAOOWYZVFBUPLD-NSHDSACASA-N
MW193.25 g/mol
LogP1.33
Rot. Bonds

About (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione

(9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione (PubChem CID 95003961) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione.

Molecular Properties

Compound Name(9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione
PubChem CID95003961
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione
SMILESC[C@]12CCC(=O)C=C1CCCC(=O)N2
InChIInChI=1S/C11H15NO2/c1-11-6-5-9(13)7-8(11)3-2-4-10(14)12-11/h7H,2-6H2,1H3,(H,12,14)/t11-/m0/s1
InChIKeyOAOOWYZVFBUPLD-NSHDSACASA-N
XLogP1.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione?
The IUPAC name of (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione (CID 95003961) is (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione.
What is the SMILES notation for (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione?
The canonical SMILES for (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione is C[C@]12CCC(=O)C=C1CCCC(=O)N2.
What is the InChIKey of (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione?
The InChIKey is OAOOWYZVFBUPLD-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO2/c1-11-6-5-9(13)7-8(11)3-2-4-10(14)12-11/h7H,2-6H2,1H3,(H,12,14)/t11-/m0/s1.
What are the key properties of (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione?
(9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione has a molecular weight of 193.25 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9a-methyl-1,3,4,5,8,9-hexahydro-1-benzazepine-2,7-dione is sourced from PubChem (CID 95003961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).