(6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium

C21H29N2O3+ — CID 9264194

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]CCCN3CCCCCC3=O)c2cc1C
InChIInChI=1S/C21H28N2O3/c1-15-11-18-17(13-21(25)26-19(18)12-16(15)2)14-22-8-6-10-23-9-5-3-4-7-20(23)24/h11-13,22H,3-10,14H2,1-2H3/p+1
InChIKeyPYFMXDWJHAVEDA-UHFFFAOYSA-O
MW357.47 g/mol
LogP2.27
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium (PubChem CID 9264194) has the molecular formula C21H29N2O3+ and a molecular weight of 357.47 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium
PubChem CID9264194
Molecular FormulaC21H29N2O3+
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]CCCN3CCCCCC3=O)c2cc1C
InChIInChI=1S/C21H28N2O3/c1-15-11-18-17(13-21(25)26-19(18)12-16(15)2)14-22-8-6-10-23-9-5-3-4-7-20(23)24/h11-13,22H,3-10,14H2,1-2H3/p+1
InChIKeyPYFMXDWJHAVEDA-UHFFFAOYSA-O
XLogP2.27
TPSA67.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9265963
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 4906252
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
2-(furan-2-yl)ethyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 9264240
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 4907021
1-(3-chloropropyl)azepan-2-one
CID 14811847
1-butyl-3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4,5-trione
CID 7738318
6,7-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]chromen-2-one
CID 9256676
2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 4839811
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9377229

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium (CID 9264194) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium is Cc1cc2oc(=O)cc(C[NH2+]CCCN3CCCCCC3=O)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium?
The InChIKey is PYFMXDWJHAVEDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O3/c1-15-11-18-17(13-21(25)26-19(18)12-16(15)2)14-22-8-6-10-23-9-5-3-4-7-20(23)24/h11-13,22H,3-10,14H2,1-2H3/p+1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium has a molecular weight of 357.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[3-(2-oxoazepan-1-yl)propyl]azanium is sourced from PubChem (CID 9264194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).