3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

C20H27ClN2O3 — CID 154816218

IUPAC3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESCC1(C)COc2c(CN3CCC4(CC3)CNC(=O)CCO4)cc(Cl)cc21
InChIInChI=1S/C20H27ClN2O3/c1-19(2)13-25-18-14(9-15(21)10-16(18)19)11-23-6-4-20(5-7-23)12-22-17(24)3-8-26-20/h9-10H,3-8,11-13H2,1-2H3,(H,22,24)
InChIKeyWBQVMZRAZJNKHV-UHFFFAOYSA-N
MW378.90 g/mol
LogP2.88
Rot. Bonds2

About 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one

3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (PubChem CID 154816218) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.

Molecular Properties

Compound Name3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
PubChem CID154816218
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
SMILESCC1(C)COc2c(CN3CCC4(CC3)CNC(=O)CCO4)cc(Cl)cc21
InChIInChI=1S/C20H27ClN2O3/c1-19(2)13-25-18-14(9-15(21)10-16(18)19)11-23-6-4-20(5-7-23)12-22-17(24)3-8-26-20/h9-10H,3-8,11-13H2,1-2H3,(H,22,24)
InChIKeyWBQVMZRAZJNKHV-UHFFFAOYSA-N
XLogP2.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

3-[(5-chlorothiophen-2-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155495510
acetic acid;(1S,5R)-7-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 171321941
1-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-9-methyl-1,9-diazaspiro[4.5]decan-10-one
CID 162630647
3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155508758
9-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 135090543
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
CID 71278791
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 154818315
3-[2-(4-chloro-2-methylphenoxy)propanoyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 154822757
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methylazepan-4-ol
CID 107408304
9-[(4,5-dimethylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471371
9-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 163308018
(1R,2S,3R,4R)-6-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155502064

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The IUPAC name of 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one (CID 154816218) is 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one.
What is the SMILES notation for 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The canonical SMILES for 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is CC1(C)COc2c(CN3CCC4(CC3)CNC(=O)CCO4)cc(Cl)cc21.
What is the InChIKey of 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
The InChIKey is WBQVMZRAZJNKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-19(2)13-25-18-14(9-15(21)10-16(18)19)11-23-6-4-20(5-7-23)12-22-17(24)3-8-26-20/h9-10H,3-8,11-13H2,1-2H3,(H,22,24).
What are the key properties of 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one?
3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one has a molecular weight of 378.90 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one is sourced from PubChem (CID 154816218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).