(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

C16H27N3O2 — CID 171147164

IUPAC(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCN(C)CC=CC(=O)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1
InChIInChI=1S/C16H27N3O2/c1-17(2)10-5-8-16(21)19-11-9-14-13(12-19)6-4-7-15(20)18(14)3/h5,8,13-14H,4,6-7,9-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyCERTYZUOLOJIGJ-UONOGXRCSA-N
MW293.41 g/mol
LogP0.96
Rot. Bonds3

About (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 171147164) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID171147164
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCN(C)CC=CC(=O)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1
InChIInChI=1S/C16H27N3O2/c1-17(2)10-5-8-16(21)19-11-9-14-13(12-19)6-4-7-15(20)18(14)3/h5,8,13-14H,4,6-7,9-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyCERTYZUOLOJIGJ-UONOGXRCSA-N
XLogP0.96
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 171147164) is (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is CN(C)CC=CC(=O)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1.
What is the InChIKey of (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is CERTYZUOLOJIGJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-17(2)10-5-8-16(21)19-11-9-14-13(12-19)6-4-7-15(20)18(14)3/h5,8,13-14H,4,6-7,9-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 293.41 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 171147164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).