(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C22H25FNO2+ — CID 9133852

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+][C@@H](c3ccc(F)cc3)C(C)C)c2cc1C
InChIInChI=1S/C22H24FNO2/c1-13(2)22(16-5-7-18(23)8-6-16)24-12-17-11-21(25)26-20-10-15(4)14(3)9-19(17)20/h5-11,13,22,24H,12H2,1-4H3/p+1/t22-/m1/s1
InChIKeyWCQRQGDAJGIPBU-JOCHJYFZSA-O
MW354.45 g/mol
LogP4.01
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9133852) has the molecular formula C22H25FNO2+ and a molecular weight of 354.45 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9133852
Molecular FormulaC22H25FNO2+
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+][C@@H](c3ccc(F)cc3)C(C)C)c2cc1C
InChIInChI=1S/C22H24FNO2/c1-13(2)22(16-5-7-18(23)8-6-16)24-12-17-11-21(25)26-20-10-15(4)14(3)9-19(17)20/h5-11,13,22,24H,12H2,1-4H3/p+1/t22-/m1/s1
InChIKeyWCQRQGDAJGIPBU-JOCHJYFZSA-O
XLogP4.01
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133757
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134835
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9377229
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9437001
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
CID 4806215
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
CID 9266043
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 51250107
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9133852) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is Cc1cc2oc(=O)cc(C[NH2+][C@@H](c3ccc(F)cc3)C(C)C)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is WCQRQGDAJGIPBU-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H24FNO2/c1-13(2)22(16-5-7-18(23)8-6-16)24-12-17-11-21(25)26-20-10-15(4)14(3)9-19(17)20/h5-11,13,22,24H,12H2,1-4H3/p+1/t22-/m1/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium has a molecular weight of 354.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9133852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).