5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one

C25H32N2O5 — CID 171916302

IUPAC5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OC(C)C(=O)N2CCCN(C(=O)C3CCC3)CC2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C25H32N2O5/c1-15-13-20(22-16(2)17(3)25(30)32-21(22)14-15)31-18(4)23(28)26-9-6-10-27(12-11-26)24(29)19-7-5-8-19/h13-14,18-19H,5-12H2,1-4H3
InChIKeyYJFLFKQMMRAHEE-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.35
Rot. Bonds4

About 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one

5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one (PubChem CID 171916302) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one.

Molecular Properties

Compound Name5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
PubChem CID171916302
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OC(C)C(=O)N2CCCN(C(=O)C3CCC3)CC2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C25H32N2O5/c1-15-13-20(22-16(2)17(3)25(30)32-21(22)14-15)31-18(4)23(28)26-9-6-10-27(12-11-26)24(29)19-7-5-8-19/h13-14,18-19H,5-12H2,1-4H3
InChIKeyYJFLFKQMMRAHEE-UHFFFAOYSA-N
XLogP3.35
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.35
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

7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171915165
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
CID 7001935
(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 938511
4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 7643801
2-(2-methylphenoxy)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 119331005
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
2-[1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]piperidin-4-yl]-N,N-dimethylacetamide
CID 172655896
3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one
CID 171907749
6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171911644

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one?
The IUPAC name of 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one (CID 171916302) is 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one.
What is the SMILES notation for 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one?
The canonical SMILES for 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one is Cc1cc(OC(C)C(=O)N2CCCN(C(=O)C3CCC3)CC2)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one?
The InChIKey is YJFLFKQMMRAHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-15-13-20(22-16(2)17(3)25(30)32-21(22)14-15)31-18(4)23(28)26-9-6-10-27(12-11-26)24(29)19-7-5-8-19/h13-14,18-19H,5-12H2,1-4H3.
What are the key properties of 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one?
5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one has a molecular weight of 440.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 171916302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).