(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C23H29ClN2O6 — CID 55383830

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)OCc1cc(Cl)c3c(c1)OCCCO3)C2=O
InChIInChI=1S/C23H29ClN2O6/c1-14-9-22(2,3)13-23(10-14)20(28)26(21(29)25-23)11-18(27)32-12-15-7-16(24)19-17(8-15)30-5-4-6-31-19/h7-8,14H,4-6,9-13H2,1-3H3,(H,25,29)
InChIKeyUUJDFKYRTUIJDZ-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.68
Rot. Bonds4

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 55383830) has the molecular formula C23H29ClN2O6 and a molecular weight of 464.95 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID55383830
Molecular FormulaC23H29ClN2O6
Molecular Weight464.95 g/mol
Exact Mass464.17
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)OCc1cc(Cl)c3c(c1)OCCCO3)C2=O
InChIInChI=1S/C23H29ClN2O6/c1-14-9-22(2,3)13-23(10-14)20(28)26(21(29)25-23)11-18(27)32-12-15-7-16(24)19-17(8-15)30-5-4-6-31-19/h7-8,14H,4-6,9-13H2,1-3H3,(H,25,29)
InChIKeyUUJDFKYRTUIJDZ-UHFFFAOYSA-N
XLogP3.68
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate with MolForge

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Related Compounds

(3-chlorophenyl)methyl 2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652027
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 42900460
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 45100050
cyclohexylmethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 29458864
(2-chloro-6-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7652037
(2-chloroquinolin-3-yl)methyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 39811693
2-(4-chlorophenoxy)ethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651672
2-ethoxyethyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 119032165
2-ethoxyethyl 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266651
2-ethoxyethyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 95266650
(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41153495
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46543943

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 55383830) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)OCc1cc(Cl)c3c(c1)OCCCO3)C2=O.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is UUJDFKYRTUIJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O6/c1-14-9-22(2,3)13-23(10-14)20(28)26(21(29)25-23)11-18(27)32-12-15-7-16(24)19-17(8-15)30-5-4-6-31-19/h7-8,14H,4-6,9-13H2,1-3H3,(H,25,29).
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 464.95 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 55383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).