3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one

C20H26N2O2 — CID 604360

IUPAC3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C(C1CCCCC1)N1CCC2c3ccccc3CCN2C(=O)C1
InChIInChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-7-2-1-3-8-16)12-11-18-17-9-5-4-6-15(17)10-13-22(18)19/h4-6,9,16,18H,1-3,7-8,10-14H2
InChIKeySVYGPONWGQHWRD-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.92
Rot. Bonds1

About 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one

3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 604360) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID604360
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C(C1CCCCC1)N1CCC2c3ccccc3CCN2C(=O)C1
InChIInChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-7-2-1-3-8-16)12-11-18-17-9-5-4-6-15(17)10-13-22(18)19/h4-6,9,16,18H,1-3,7-8,10-14H2
InChIKeySVYGPONWGQHWRD-UHFFFAOYSA-N
XLogP2.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one with MolForge

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
Epsiprantel
CID 72026
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
CID 994313
2-Benzoyl-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
CID 3104910
Praziquantel, (S)-
CID 1917817
(2S)-2-amino-2-cyclohexyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 23646027
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 4968817
(3S)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7554104
(3S)-N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620272
(3S)-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 8028802

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 604360) is 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one is O=C(C1CCCCC1)N1CCC2c3ccccc3CCN2C(=O)C1.
What is the InChIKey of 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is SVYGPONWGQHWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-7-2-1-3-8-16)12-11-18-17-9-5-4-6-15(17)10-13-22(18)19/h4-6,9,16,18H,1-3,7-8,10-14H2.
What are the key properties of 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one?
3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 326.44 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 604360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).