[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium

C19H18F2NO3+ — CID 9375677

IUPAC[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@@H](C)c3ccc(F)c(F)c3)cc(=O)oc2c1
InChIInChI=1S/C19H17F2NO3/c1-11(12-3-6-16(20)17(21)7-12)22-10-13-8-19(23)25-18-9-14(24-2)4-5-15(13)18/h3-9,11,22H,10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyLKGBQKNVKRYUIQ-NSHDSACASA-O
MW346.35 g/mol
LogP2.90
Rot. Bonds5

About [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium

[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (PubChem CID 9375677) has the molecular formula C19H18F2NO3+ and a molecular weight of 346.35 g/mol. Its IUPAC name is [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
PubChem CID9375677
Molecular FormulaC19H18F2NO3+
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@@H](C)c3ccc(F)c(F)c3)cc(=O)oc2c1
InChIInChI=1S/C19H17F2NO3/c1-11(12-3-6-16(20)17(21)7-12)22-10-13-8-19(23)25-18-9-14(24-2)4-5-15(13)18/h3-9,11,22H,10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyLKGBQKNVKRYUIQ-NSHDSACASA-O
XLogP2.90
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9001426
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 31429535
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368836
4-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368842

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (CID 9375677) is [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is COc1ccc2c(C[NH2+][C@@H](C)c3ccc(F)c(F)c3)cc(=O)oc2c1.
What is the InChIKey of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is LKGBQKNVKRYUIQ-NSHDSACASA-O. The full InChI is InChI=1S/C19H17F2NO3/c1-11(12-3-6-16(20)17(21)7-12)22-10-13-8-19(23)25-18-9-14(24-2)4-5-15(13)18/h3-9,11,22H,10H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 346.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 9375677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).