1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

C17H28N4O — CID 110124689

IUPAC1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCC[C@H]2NCCCC[C@@H]21
InChIInChI=1S/C17H28N4O/c1-2-16-19-10-13-20(16)12-8-17(22)21-11-5-6-14-15(21)7-3-4-9-18-14/h10,13-15,18H,2-9,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyVLLYAXGLKUJXLW-CABCVRRESA-N
MW304.44 g/mol
LogP1.97
Rot. Bonds4

About 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one (PubChem CID 110124689) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
PubChem CID110124689
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCC[C@H]2NCCCC[C@@H]21
InChIInChI=1S/C17H28N4O/c1-2-16-19-10-13-20(16)12-8-17(22)21-11-5-6-14-15(21)7-3-4-9-18-14/h10,13-15,18H,2-9,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyVLLYAXGLKUJXLW-CABCVRRESA-N
XLogP1.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one (CID 110124689) is 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one is CCc1nccn1CCC(=O)N1CCC[C@H]2NCCCC[C@@H]21.
What is the InChIKey of 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The InChIKey is VLLYAXGLKUJXLW-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N4O/c1-2-16-19-10-13-20(16)12-8-17(22)21-11-5-6-14-15(21)7-3-4-9-18-14/h10,13-15,18H,2-9,11-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one has a molecular weight of 304.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 110124689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).