4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one

C21H32N4O3 — CID 126862993

IUPAC4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCN1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C21H32N4O3/c26-20-7-13-28-14-12-24(20)11-10-23-8-5-17(6-9-23)16-25-21(27)15-18-3-1-2-4-19(18)22-25/h15,17H,1-14,16H2
InChIKeyQHHUPOKPWONIBT-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.08
Rot. Bonds5

About 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one

4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one (PubChem CID 126862993) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one
PubChem CID126862993
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCN1CCC(Cn2nc3c(cc2=O)CCCC3)CC1
InChIInChI=1S/C21H32N4O3/c26-20-7-13-28-14-12-24(20)11-10-23-8-5-17(6-9-23)16-25-21(27)15-18-3-1-2-4-19(18)22-25/h15,17H,1-14,16H2
InChIKeyQHHUPOKPWONIBT-UHFFFAOYSA-N
XLogP1.08
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one with MolForge

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Related Compounds

4-[2-[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]ethyl]morpholin-3-one
CID 126864990
2-[[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862870
2-[[1-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862990
2-[[1-[(1-methyl-7-oxoazepan-2-yl)methyl]piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864870
2-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126863076
2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862979
4-methyl-6-[[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]methyl]morpholin-3-one
CID 126864995
2-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126863077
2-[[1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862879
2-[[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862913
2-[2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914897
2-[[1-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862947

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one (CID 126862993) is 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one is O=C1CCOCCN1CCN1CCC(Cn2nc3c(cc2=O)CCCC3)CC1.
What is the InChIKey of 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one?
The InChIKey is QHHUPOKPWONIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c26-20-7-13-28-14-12-24(20)11-10-23-8-5-17(6-9-23)16-25-21(27)15-18-3-1-2-4-19(18)22-25/h15,17H,1-14,16H2.
What are the key properties of 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one?
4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one has a molecular weight of 388.51 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 126862993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).