(4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

C12H22N2O — CID 26742764

IUPAC(4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESCC(C)N1CC[C@H]2CNCC[C@H]2CC1=O
InChIInChI=1S/C12H22N2O/c1-9(2)14-6-4-11-8-13-5-3-10(11)7-12(14)15/h9-11,13H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyXYFJPIYFEJRLAL-QWRGUYRKSA-N
MW210.32 g/mol
LogP1.24
Rot. Bonds1

About (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

(4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (PubChem CID 26742764) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
PubChem CID26742764
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESCC(C)N1CC[C@H]2CNCC[C@H]2CC1=O
InChIInChI=1S/C12H22N2O/c1-9(2)14-6-4-11-8-13-5-3-10(11)7-12(14)15/h9-11,13H,3-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyXYFJPIYFEJRLAL-QWRGUYRKSA-N
XLogP1.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

4-(dimethylamino)-1-propan-2-ylpiperidin-2-one
CID 149452185
(4R)-4-methyl-1-propan-2-ylpiperidin-2-one
CID 146189897
1,4-di(propan-2-yl)piperidin-2-one
CID 59815013
2,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridin-3-one
CID 105430139
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
(3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one
CID 95804137
1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolidin-2-one
CID 157050071
(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbaldehyde
CID 97182050
(1S,6S)-7-propan-2-yl-3,7-diazabicyclo[4.2.0]octane
CID 164821497
N,N-dimethyl-4-pyrrolidin-3-ylpiperidine-1-sulfonamide
CID 115269628
(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 82418150
5-oxo-1-pentan-2-yl-N-piperidin-3-ylpyrrolidine-3-carboxamide
CID 119427312

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (CID 26742764) is (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is CC(C)N1CC[C@H]2CNCC[C@H]2CC1=O.
What is the InChIKey of (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The InChIKey is XYFJPIYFEJRLAL-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22N2O/c1-9(2)14-6-4-11-8-13-5-3-10(11)7-12(14)15/h9-11,13H,3-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
(4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one has a molecular weight of 210.32 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-propan-2-yl-2,3,4,4a,5,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).