2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide

C26H23F2N3O3 — CID 174166977

IUPAC2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc([C@@H](C)Nc2cccc(F)c2C(N)=NO)c2oc(-c3ccccc3F)c(C)c(=O)c2c1
InChIInChI=1S/C26H23F2N3O3/c1-13-11-17(15(3)30-21-10-6-9-20(28)22(21)26(29)31-33)25-18(12-13)23(32)14(2)24(34-25)16-7-4-5-8-19(16)27/h4-12,15,30,33H,1-3H3,(H2,29,31)/t15-/m1/s1
InChIKeyAXALOFILJANJBU-OAHLLOKOSA-N
MW463.48 g/mol
LogP5.62
Rot. Bonds5

About 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide

2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 174166977) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide
PubChem CID174166977
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc([C@@H](C)Nc2cccc(F)c2C(N)=NO)c2oc(-c3ccccc3F)c(C)c(=O)c2c1
InChIInChI=1S/C26H23F2N3O3/c1-13-11-17(15(3)30-21-10-6-9-20(28)22(21)26(29)31-33)25-18(12-13)23(32)14(2)24(34-25)16-7-4-5-8-19(16)27/h4-12,15,30,33H,1-3H3,(H2,29,31)/t15-/m1/s1
InChIKeyAXALOFILJANJBU-OAHLLOKOSA-N
XLogP5.62
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide
CID 169268718
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 174166882
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 174166908
3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
CID 166111468
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270667
2-[[(1R)-1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-fluorobenzoic acid
CID 166146992
5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 169268904
3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 174170904
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide (CID 174166977) is 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide is Cc1cc([C@@H](C)Nc2cccc(F)c2C(N)=NO)c2oc(-c3ccccc3F)c(C)c(=O)c2c1.
What is the InChIKey of 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is AXALOFILJANJBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-13-11-17(15(3)30-21-10-6-9-20(28)22(21)26(29)31-33)25-18(12-13)23(32)14(2)24(34-25)16-7-4-5-8-19(16)27/h4-12,15,30,33H,1-3H3,(H2,29,31)/t15-/m1/s1.
What are the key properties of 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide?
2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 463.48 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 174166977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).