7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one

C23H28N2O5 — CID 171915165

IUPAC7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC(C)C(=O)N3CCCN(C(=O)C4CC4)CC3)cc2oc1=O
InChIInChI=1S/C23H28N2O5/c1-14-15(2)23(28)30-20-13-18(7-8-19(14)20)29-16(3)21(26)24-9-4-10-25(12-11-24)22(27)17-5-6-17/h7-8,13,16-17H,4-6,9-12H2,1-3H3
InChIKeyPCJLZTWWSLQHFY-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.65
Rot. Bonds4

About 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one

7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one (PubChem CID 171915165) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
PubChem CID171915165
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC(C)C(=O)N3CCCN(C(=O)C4CC4)CC3)cc2oc1=O
InChIInChI=1S/C23H28N2O5/c1-14-15(2)23(28)30-20-13-18(7-8-19(14)20)29-16(3)21(26)24-9-4-10-25(12-11-24)22(27)17-5-6-17/h7-8,13,16-17H,4-6,9-12H2,1-3H3
InChIKeyPCJLZTWWSLQHFY-UHFFFAOYSA-N
XLogP2.65
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.65
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-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171912849
7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 172669271
2-[4-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 171386982
5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
CID 171916302
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534677
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 55792554
3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171912583
3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one
CID 171907749
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
4-methyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxychromen-2-one
CID 734865
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxypropanamide
CID 171916185
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244

Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one (CID 171915165) is 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OC(C)C(=O)N3CCCN(C(=O)C4CC4)CC3)cc2oc1=O.
What is the InChIKey of 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
The InChIKey is PCJLZTWWSLQHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14-15(2)23(28)30-20-13-18(7-8-19(14)20)29-16(3)21(26)24-9-4-10-25(12-11-24)22(27)17-5-6-17/h7-8,13,16-17H,4-6,9-12H2,1-3H3.
What are the key properties of 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one has a molecular weight of 412.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one is sourced from PubChem (CID 171915165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).