4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one

C19H17F2NO3 — CID 9368836

IUPAC4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN[C@@H](C)c3ccc(F)cc3F)cc(=O)oc2c1
InChIInChI=1S/C19H17F2NO3/c1-11(15-5-3-13(20)8-17(15)21)22-10-12-7-19(23)25-18-9-14(24-2)4-6-16(12)18/h3-9,11,22H,10H2,1-2H3/t11-/m0/s1
InChIKeyOSAUZZPLRIXKFL-NSHDSACASA-N
MW345.35 g/mol
LogP3.93
Rot. Bonds5

About 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one

4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one (PubChem CID 9368836) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
PubChem CID9368836
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN[C@@H](C)c3ccc(F)cc3F)cc(=O)oc2c1
InChIInChI=1S/C19H17F2NO3/c1-11(15-5-3-13(20)8-17(15)21)22-10-12-7-19(23)25-18-9-14(24-2)4-6-16(12)18/h3-9,11,22H,10H2,1-2H3/t11-/m0/s1
InChIKeyOSAUZZPLRIXKFL-NSHDSACASA-N
XLogP3.93
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368842
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 8919735
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 51150333
4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
CID 18086114
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 31429535
4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one
CID 36587616
N-[1-(2,4-difluorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806064
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9375677

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one (CID 9368836) is 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one is COc1ccc2c(CN[C@@H](C)c3ccc(F)cc3F)cc(=O)oc2c1.
What is the InChIKey of 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one?
The InChIKey is OSAUZZPLRIXKFL-NSHDSACASA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-11(15-5-3-13(20)8-17(15)21)22-10-12-7-19(23)25-18-9-14(24-2)4-6-16(12)18/h3-9,11,22H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one?
4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one has a molecular weight of 345.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 9368836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).