(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C22H25FNO2+ — CID 9133757

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1ccc2c(C[NH2+][C@H](c3ccc(F)cc3)C(C)C)cc(=O)oc2c1C
InChIInChI=1S/C22H24FNO2/c1-13(2)21(16-6-8-18(23)9-7-16)24-12-17-11-20(25)26-22-15(4)14(3)5-10-19(17)22/h5-11,13,21,24H,12H2,1-4H3/p+1/t21-/m0/s1
InChIKeyNMBIUUIBESESFN-NRFANRHFSA-O
MW354.45 g/mol
LogP4.01
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9133757) has the molecular formula C22H25FNO2+ and a molecular weight of 354.45 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9133757
Molecular FormulaC22H25FNO2+
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1ccc2c(C[NH2+][C@H](c3ccc(F)cc3)C(C)C)cc(=O)oc2c1C
InChIInChI=1S/C22H24FNO2/c1-13(2)21(16-6-8-18(23)9-7-16)24-12-17-11-20(25)26-22-15(4)14(3)5-10-19(17)22/h5-11,13,21,24H,12H2,1-4H3/p+1/t21-/m0/s1
InChIKeyNMBIUUIBESESFN-NRFANRHFSA-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

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
CID 9256570
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769250
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9133757) is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium is Cc1ccc2c(C[NH2+][C@H](c3ccc(F)cc3)C(C)C)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is NMBIUUIBESESFN-NRFANRHFSA-O. The full InChI is InChI=1S/C22H24FNO2/c1-13(2)21(16-6-8-18(23)9-7-16)24-12-17-11-20(25)26-22-15(4)14(3)5-10-19(17)22/h5-11,13,21,24H,12H2,1-4H3/p+1/t21-/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-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 (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9133757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).