5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C24H29ClN2O4 — CID 118196944

IUPAC5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](Cl)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)CC3)ccc2c1COC2=O
InChIInChI=1S/C24H29ClN2O4/c1-16-18(2-3-19-20(16)15-31-23(19)29)21(25)13-26-8-4-24(5-9-26)6-10-27(11-7-24)17-12-22(28)30-14-17/h2-3,12,21H,4-11,13-15H2,1H3/t21-/m0/s1
InChIKeyKKPLWDPXOPVXMB-NRFANRHFSA-N
MW444.96 g/mol
LogP3.56
Rot. Bonds4

About 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 118196944) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID118196944
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](Cl)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)CC3)ccc2c1COC2=O
InChIInChI=1S/C24H29ClN2O4/c1-16-18(2-3-19-20(16)15-31-23(19)29)21(25)13-26-8-4-24(5-9-26)6-10-27(11-7-24)17-12-22(28)30-14-17/h2-3,12,21H,4-11,13-15H2,1H3/t21-/m0/s1
InChIKeyKKPLWDPXOPVXMB-NRFANRHFSA-N
XLogP3.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1S)-1-methoxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 118200964
5-[(1R)-2-[3-(4-chloro-5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 91810845
9-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-methyl-4-(5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 121344151
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile
CID 130388375
1-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-3-(5-oxo-2H-furan-3-yl)imidazolidin-2-one
CID 122454045
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 144557635
(3S)-6-[(1S)-1-hydroxy-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3-methyl-3,4-dihydroisochromen-1-one
CID 118200605
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130449660
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 144557630

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 118196944) is 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](Cl)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)CC3)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is KKPLWDPXOPVXMB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-16-18(2-3-19-20(16)15-31-23(19)29)21(25)13-26-8-4-24(5-9-26)6-10-27(11-7-24)17-12-22(28)30-14-17/h2-3,12,21H,4-11,13-15H2,1H3/t21-/m0/s1.
What are the key properties of 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 444.96 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 118196944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).