4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one

C23H32N2O4 — CID 110213362

IUPAC4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCCC(C)C1C)CC1(CCOCC1)O2
InChIInChI=1S/C23H32N2O4/c1-16-6-7-20-19(13-16)22(27)24(15-23(29-20)8-11-28-12-9-23)14-21(26)25-10-4-5-17(2)18(25)3/h6-7,13,17-18H,4-5,8-12,14-15H2,1-3H3
InChIKeyMMZKHPCLANAURL-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.03
Rot. Bonds2

About 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one

4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one (PubChem CID 110213362) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one.

Molecular Properties

Compound Name4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one
PubChem CID110213362
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCCC(C)C1C)CC1(CCOCC1)O2
InChIInChI=1S/C23H32N2O4/c1-16-6-7-20-19(13-16)22(27)24(15-23(29-20)8-11-28-12-9-23)14-21(26)25-10-4-5-17(2)18(25)3/h6-7,13,17-18H,4-5,8-12,14-15H2,1-3H3
InChIKeyMMZKHPCLANAURL-UHFFFAOYSA-N
XLogP3.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one with MolForge

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Related Compounds

2-ethoxy-N-[2-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]benzamide
CID 24982020
2-ethoxy-N-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]benzamide
CID 25163382
2-ethoxy-N-[[4-(4-propan-2-ylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 56665509
2-ethoxy-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 2105640
2-(Morpholin-4-ylcarbonyl)phenyl 3-methylbenzoate
CID 3717219
methyl 1-[[4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
CID 45165735
2-(2-Piperidylethyl)piperidyl 2-propoxyphenyl ketone
CID 16013979
2-butoxy-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}benzamide
CID 16015398
[4-[2-(4-Methoxyphenoxy)ethyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 31281277
8-(2,4-Dimethoxybenzoyl)-1-methyl-decahydropyrido[3,4-E][1,4]oxazepine
CID 124041446
4-Benzyl-2-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 13726309
2-[2-(Dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 13726316

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one?
The IUPAC name of 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one (CID 110213362) is 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one.
What is the SMILES notation for 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one?
The canonical SMILES for 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one is Cc1ccc2c(c1)C(=O)N(CC(=O)N1CCCC(C)C1C)CC1(CCOCC1)O2.
What is the InChIKey of 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one?
The InChIKey is MMZKHPCLANAURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-16-6-7-20-19(13-16)22(27)24(15-23(29-20)8-11-28-12-9-23)14-21(26)25-10-4-5-17(2)18(25)3/h6-7,13,17-18H,4-5,8-12,14-15H2,1-3H3.
What are the key properties of 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one?
4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one has a molecular weight of 400.52 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylspiro[3H-1,4-benzoxazepine-2,4'-oxane]-5-one is sourced from PubChem (CID 110213362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).