6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one

C22H27ClN2O4 — CID 171912306

IUPAC6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2cc(OC(C)C(=O)N3CCC4(CCN(C)C4)CC3)c(Cl)cc12
InChIInChI=1S/C22H27ClN2O4/c1-14-10-20(26)29-18-12-19(17(23)11-16(14)18)28-15(2)21(27)25-8-5-22(6-9-25)4-7-24(3)13-22/h10-12,15H,4-9,13H2,1-3H3
InChIKeyVSUWCVBREXPRTD-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.47
Rot. Bonds3

About 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one

6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one (PubChem CID 171912306) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one
PubChem CID171912306
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2cc(OC(C)C(=O)N3CCC4(CCN(C)C4)CC3)c(Cl)cc12
InChIInChI=1S/C22H27ClN2O4/c1-14-10-20(26)29-18-12-19(17(23)11-16(14)18)28-15(2)21(27)25-8-5-22(6-9-25)4-7-24(3)13-22/h10-12,15H,4-9,13H2,1-3H3
InChIKeyVSUWCVBREXPRTD-UHFFFAOYSA-N
XLogP3.47
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 3681882
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 6924639
6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171911644
4-methyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxychromen-2-one
CID 734865
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
6-chloro-4-methyl-7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 7954018
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7632023
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7610793
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171913046
methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345390

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one?
The IUPAC name of 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one (CID 171912306) is 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one.
What is the SMILES notation for 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one?
The canonical SMILES for 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one is Cc1cc(=O)oc2cc(OC(C)C(=O)N3CCC4(CCN(C)C4)CC3)c(Cl)cc12.
What is the InChIKey of 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one?
The InChIKey is VSUWCVBREXPRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-14-10-20(26)29-18-12-19(17(23)11-16(14)18)28-15(2)21(27)25-8-5-22(6-9-25)4-7-24(3)13-22/h10-12,15H,4-9,13H2,1-3H3.
What are the key properties of 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one?
6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one has a molecular weight of 418.92 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one is sourced from PubChem (CID 171912306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).