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

C20H21F3N4O4 — CID 143730964

IUPAC7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)chromen-2-one
SMILESCCC(O)(/C(N)=C/N(N)Cc1ccc2c(-c3cc(C)on3)cc(=O)oc2c1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O4/c1-3-19(29,20(21,22)23)17(24)10-27(25)9-12-4-5-13-14(15-6-11(2)31-26-15)8-18(28)30-16(13)7-12/h4-8,10,29H,3,9,24-25H2,1-2H3/b17-10-
InChIKeyURPGNFSWOKTALB-YVLHZVERSA-N
MW438.41 g/mol
LogP2.94
Rot. Bonds6

About 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

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 (PubChem CID 143730964) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)chromen-2-one
PubChem CID143730964
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name7-[[amino-[(Z)-2-amino-3-hydroxy-3-(trifluoromethyl)pent-1-enyl]amino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)chromen-2-one
SMILESCCC(O)(/C(N)=C/N(N)Cc1ccc2c(-c3cc(C)on3)cc(=O)oc2c1)C(F)(F)F
InChIInChI=1S/C20H21F3N4O4/c1-3-19(29,20(21,22)23)17(24)10-27(25)9-12-4-5-13-14(15-6-11(2)31-26-15)8-18(28)30-16(13)7-12/h4-8,10,29H,3,9,24-25H2,1-2H3/b17-10-
InChIKeyURPGNFSWOKTALB-YVLHZVERSA-N
XLogP2.94
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)hex-1-enyl]amino]methyl]-4-(3-fluorophenyl)chromen-2-one
CID 143730947
7-[[amino-[(Z)-2-amino-3-ethyl-3-hydroxypent-1-enyl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 143731014
4-(2-methyl-1,3-oxazol-4-yl)-7-[[5-(1,1,1-trifluoro-2-hydroxybutan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]chromen-2-one
CID 143730971
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one
CID 59774909
7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-oxadiazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 11856709
7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
CID 72546247
7-ethyl-4-methylchromen-2-one
CID 5160585
4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
CID 143782542
7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497
7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 141295385
7-(aminomethyl)-4-(4-fluorophenyl)chromen-2-one
CID 46845380

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)(/C(N)=C/N(N)Cc1ccc2c(-c3cc(C)on3)cc(=O)oc2c1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is URPGNFSWOKTALB-YVLHZVERSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-3-19(29,20(21,22)23)17(24)10-27(25)9-12-4-5-13-14(15-6-11(2)31-26-15)8-18(28)30-16(13)7-12/h4-8,10,29H,3,9,24-25H2,1-2H3/b17-10-.
What are the key properties of 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?
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 has a molecular weight of 438.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143730964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).