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

C9H16N2O — CID 154878689

IUPAC(4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one
SMILESO=C1CCC[C@@H]2NCCC[C@H]2N1
InChIInChI=1S/C9H16N2O/c12-9-5-1-3-7-8(11-9)4-2-6-10-7/h7-8,10H,1-6H2,(H,11,12)/t7-,8+/m0/s1
InChIKeyMGLUCFHHRLHSDQ-JGVFFNPUSA-N
MW168.24 g/mol
LogP0.41
Rot. Bonds

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

(4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one (PubChem CID 154878689) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one.

Molecular Properties

Compound Name(4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one
PubChem CID154878689
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one
SMILESO=C1CCC[C@@H]2NCCC[C@H]2N1
InChIInChI=1S/C9H16N2O/c12-9-5-1-3-7-8(11-9)4-2-6-10-7/h7-8,10H,1-6H2,(H,11,12)/t7-,8+/m0/s1
InChIKeyMGLUCFHHRLHSDQ-JGVFFNPUSA-N
XLogP0.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one?
The IUPAC name of (4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one (CID 154878689) is (4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one.
What is the SMILES notation for (4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one?
The canonical SMILES for (4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one is O=C1CCC[C@@H]2NCCC[C@H]2N1.
What is the InChIKey of (4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one?
The InChIKey is MGLUCFHHRLHSDQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16N2O/c12-9-5-1-3-7-8(11-9)4-2-6-10-7/h7-8,10H,1-6H2,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one?
(4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one has a molecular weight of 168.24 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-1,2,3,4,4a,5,7,8,9,9a-decahydropyrido[3,2-b]azepin-6-one is sourced from PubChem (CID 154878689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).