1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone

C18H32N2O3 — CID 155986789

IUPAC1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2N(CC3(O)CCOCC3)CCC[C@@]21C
InChIInChI=1S/C18H32N2O3/c1-15(21)20-11-4-3-6-16-17(20,2)7-5-10-19(16)14-18(22)8-12-23-13-9-18/h16,22H,3-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyRQKXRBXSRBINBY-IRXDYDNUSA-N
MW324.47 g/mol
LogP1.78
Rot. Bonds2

About 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone

1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone (PubChem CID 155986789) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone
PubChem CID155986789
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2N(CC3(O)CCOCC3)CCC[C@@]21C
InChIInChI=1S/C18H32N2O3/c1-15(21)20-11-4-3-6-16-17(20,2)7-5-10-19(16)14-18(22)8-12-23-13-9-18/h16,22H,3-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyRQKXRBXSRBINBY-IRXDYDNUSA-N
XLogP1.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone?
The IUPAC name of 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone (CID 155986789) is 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone.
What is the SMILES notation for 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone?
The canonical SMILES for 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone is CC(=O)N1CCCC[C@@H]2N(CC3(O)CCOCC3)CCC[C@@]21C.
What is the InChIKey of 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone?
The InChIKey is RQKXRBXSRBINBY-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-15(21)20-11-4-3-6-16-17(20,2)7-5-10-19(16)14-18(22)8-12-23-13-9-18/h16,22H,3-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone?
1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone has a molecular weight of 324.47 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9aS)-1-[(4-hydroxyoxan-4-yl)methyl]-4a-methyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]ethanone is sourced from PubChem (CID 155986789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).