1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one

C17H29N3O2 — CID 171147165

IUPAC1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC(=O)N1CC[C@@H]2[C@H](CCCCN2C(=O)C=CCN(C)C)C1
InChIInChI=1S/C17H29N3O2/c1-14(21)19-12-9-16-15(13-19)7-4-5-11-20(16)17(22)8-6-10-18(2)3/h6,8,15-16H,4-5,7,9-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyGLXJFUSHMXTUQX-HZPDHXFCSA-N
MW307.44 g/mol
LogP1.35
Rot. Bonds3

About 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one

1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 171147165) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID171147165
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC(=O)N1CC[C@@H]2[C@H](CCCCN2C(=O)C=CCN(C)C)C1
InChIInChI=1S/C17H29N3O2/c1-14(21)19-12-9-16-15(13-19)7-4-5-11-20(16)17(22)8-6-10-18(2)3/h6,8,15-16H,4-5,7,9-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyGLXJFUSHMXTUQX-HZPDHXFCSA-N
XLogP1.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 171147165) is 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one is CC(=O)N1CC[C@@H]2[C@H](CCCCN2C(=O)C=CCN(C)C)C1.
What is the InChIKey of 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is GLXJFUSHMXTUQX-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-14(21)19-12-9-16-15(13-19)7-4-5-11-20(16)17(22)8-6-10-18(2)3/h6,8,15-16H,4-5,7,9-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one?
1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 307.44 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 171147165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).