(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

C21H26N2O4 — CID 26742833

IUPAC(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESO=C1C[C@@H]2CCN(C(=O)C3CC3)C[C@@H]2CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O4/c24-20-10-16-5-8-23(21(25)15-2-3-15)12-17(16)6-7-22(20)11-14-1-4-18-19(9-14)27-13-26-18/h1,4,9,15-17H,2-3,5-8,10-13H2/t16-,17-/m0/s1
InChIKeyKTBMZLPAVHNGPL-IRXDYDNUSA-N
MW370.45 g/mol
LogP2.41
Rot. Bonds3

About (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742833) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742833
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESO=C1C[C@@H]2CCN(C(=O)C3CC3)C[C@@H]2CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O4/c24-20-10-16-5-8-23(21(25)15-2-3-15)12-17(16)6-7-22(20)11-14-1-4-18-19(9-14)27-13-26-18/h1,4,9,15-17H,2-3,5-8,10-13H2/t16-,17-/m0/s1
InChIKeyKTBMZLPAVHNGPL-IRXDYDNUSA-N
XLogP2.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one with MolForge

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Related Compounds

4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid
CID 163181696
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
(4R)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-2-one
CID 30841472
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 163328033
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetamide
CID 73139103
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 17081613

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742833) is (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is O=C1C[C@@H]2CCN(C(=O)C3CC3)C[C@@H]2CCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is KTBMZLPAVHNGPL-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-20-10-16-5-8-23(21(25)15-2-3-15)12-17(16)6-7-22(20)11-14-1-4-18-19(9-14)27-13-26-18/h1,4,9,15-17H,2-3,5-8,10-13H2/t16-,17-/m0/s1.
What are the key properties of (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 370.45 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).