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

C13H24N2O — CID 155982545

IUPAC(5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCC(C)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1
InChIInChI=1S/C13H24N2O/c1-10(2)15-8-7-12-11(9-15)5-4-6-13(16)14(12)3/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyWSEGNMCLUCCJQS-NWDGAFQWSA-N
MW224.35 g/mol
LogP1.73
Rot. Bonds1

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

(5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 155982545) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID155982545
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCC(C)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1
InChIInChI=1S/C13H24N2O/c1-10(2)15-8-7-12-11(9-15)5-4-6-13(16)14(12)3/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyWSEGNMCLUCCJQS-NWDGAFQWSA-N
XLogP1.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 58315229
(1R,2S,9S)-11-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 157101765
(5aS,9aR)-1-methyl-7-(6-oxo-1H-pyridazine-3-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110143133
(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
1-methyl-5-(1-propan-2-ylpyrrolidin-2-yl)pyrrolidin-2-one
CID 170740192
(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 155987332
1-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 171743044
1-methyl-5-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]piperidin-2-one
CID 64656507
2,6-di(propan-2-yl)-1,3,4,4a,5,7,8,8a-octahydro-2,6-naphthyridine;2,7-di(propan-2-yl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
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(6S)-3-propan-2-yl-3-azabicyclo[4.2.0]octane
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CID 169238777
ethane;1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-2-one
CID 156829951

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 155982545) is (5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is CC(C)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1.
What is the InChIKey of (5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is WSEGNMCLUCCJQS-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24N2O/c1-10(2)15-8-7-12-11(9-15)5-4-6-13(16)14(12)3/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 155982545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).