6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide

C26H23F2N3O3 — CID 169269530

IUPAC6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1cc([C@@H](C)Nc2ccc(F)c(F)c2/C(N)=N/O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H23F2N3O3/c1-13-11-17(15(3)30-20-10-9-19(27)22(28)21(20)26(29)31-33)25-18(12-13)23(32)14(2)24(34-25)16-7-5-4-6-8-16/h4-12,15,30,33H,1-3H3,(H2,29,31)/t15-/m1/s1
InChIKeyLUXFFVDFKBUEGX-OAHLLOKOSA-N
MW463.48 g/mol
LogP5.62
Rot. Bonds5

About 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide

6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 169269530) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
PubChem CID169269530
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1cc([C@@H](C)Nc2ccc(F)c(F)c2/C(N)=N/O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H23F2N3O3/c1-13-11-17(15(3)30-20-10-9-19(27)22(28)21(20)26(29)31-33)25-18(12-13)23(32)14(2)24(34-25)16-7-5-4-6-8-16/h4-12,15,30,33H,1-3H3,(H2,29,31)/t15-/m1/s1
InChIKeyLUXFFVDFKBUEGX-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

6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 174166908
2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 174166977
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
CID 166111398
5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 169268904
tert-butyl N-[[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluorobenzoyl]amino]carbamate
CID 169268694
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270667
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide (CID 169269530) is 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide is Cc1cc([C@@H](C)Nc2ccc(F)c(F)c2/C(N)=N/O)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is LUXFFVDFKBUEGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-13-11-17(15(3)30-20-10-9-19(27)22(28)21(20)26(29)31-33)25-18(12-13)23(32)14(2)24(34-25)16-7-5-4-6-8-16/h4-12,15,30,33H,1-3H3,(H2,29,31)/t15-/m1/s1.
What are the key properties of 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide?
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-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 6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 169269530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).