7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one

C23H23F4N3O3 — CID 143730947

IUPAC7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one
SMILESCCCC(O)(/C(N)=C/N(N)Cc1ccc2c(-c3cccc(F)c3)cc(=O)oc2c1)C(F)(F)F
InChIInChI=1S/C23H23F4N3O3/c1-2-8-22(32,23(25,26)27)20(28)13-30(29)12-14-6-7-17-18(11-21(31)33-19(17)9-14)15-4-3-5-16(24)10-15/h3-7,9-11,13,32H,2,8,12,28-29H2,1H3/b20-13-
InChIKeyCJHHMGVONNFDDB-MOSHPQCFSA-N
MW465.45 g/mol
LogP4.17
Rot. Bonds7

About 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one

7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one (PubChem CID 143730947) has the molecular formula C23H23F4N3O3 and a molecular weight of 465.45 g/mol. Its IUPAC name is 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one
PubChem CID143730947
Molecular FormulaC23H23F4N3O3
Molecular Weight465.45 g/mol
Exact Mass465.17
IUPAC Name7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one
SMILESCCCC(O)(/C(N)=C/N(N)Cc1ccc2c(-c3cccc(F)c3)cc(=O)oc2c1)C(F)(F)F
InChIInChI=1S/C23H23F4N3O3/c1-2-8-22(32,23(25,26)27)20(28)13-30(29)12-14-6-7-17-18(11-21(31)33-19(17)9-14)15-4-3-5-16(24)10-15/h3-7,9-11,13,32H,2,8,12,28-29H2,1H3/b20-13-
InChIKeyCJHHMGVONNFDDB-MOSHPQCFSA-N
XLogP4.17
TPSA105.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)chromen-2-one
CID 143730964
7-[[amino-[(Z)-2-amino-3-ethyl-3-hydroxypent-1-enyl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 143731014
6-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-3-(3-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 143404724
4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one
CID 59774909
4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one
CID 87754191
4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one
CID 151608759
7-(aminomethyl)-4-(4-fluorophenyl)chromen-2-one
CID 46845380
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
CID 72546247
7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one
CID 174551414
4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
CID 143782542
4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
CID 11855901

Frequently Asked Questions

What is the IUPAC name of 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one?
The IUPAC name of 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one (CID 143730947) is 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one.
What is the SMILES notation for 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one?
The canonical SMILES for 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one is CCCC(O)(/C(N)=C/N(N)Cc1ccc2c(-c3cccc(F)c3)cc(=O)oc2c1)C(F)(F)F.
What is the InChIKey of 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one?
The InChIKey is CJHHMGVONNFDDB-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H23F4N3O3/c1-2-8-22(32,23(25,26)27)20(28)13-30(29)12-14-6-7-17-18(11-21(31)33-19(17)9-14)15-4-3-5-16(24)10-15/h3-7,9-11,13,32H,2,8,12,28-29H2,1H3/b20-13-.
What are the key properties of 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one?
7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one has a molecular weight of 465.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one is sourced from PubChem (CID 143730947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).