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

C27H25FN2O3 — CID 169270094

IUPAC2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3cccc(F)c3)oc12
InChIInChI=1S/C27H25FN2O3/c1-15-12-21(17(3)30-23-11-6-5-10-20(23)27(32)29-4)26-22(13-15)24(31)16(2)25(33-26)18-8-7-9-19(28)14-18/h5-14,17,30H,1-4H3,(H,29,32)/t17-/m1/s1
InChIKeyRUMVSLVMSVJIDO-QGZVFWFLSA-N
MW444.51 g/mol
LogP5.75
Rot. Bonds5

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

2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide (PubChem CID 169270094) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide
PubChem CID169270094
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3cccc(F)c3)oc12
InChIInChI=1S/C27H25FN2O3/c1-15-12-21(17(3)30-23-11-6-5-10-20(23)27(32)29-4)26-22(13-15)24(31)16(2)25(33-26)18-8-7-9-19(28)14-18/h5-14,17,30H,1-4H3,(H,29,32)/t17-/m1/s1
InChIKeyRUMVSLVMSVJIDO-QGZVFWFLSA-N
XLogP5.75
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate
CID 169269377
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one
CID 169269929
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419
5-cyano-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzoic acid
CID 166111184
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide (CID 169270094) is 2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1N[C@H](C)c1cc(C)cc2c(=O)c(C)c(-c3cccc(F)c3)oc12.
What is the InChIKey of 2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide?
The InChIKey is RUMVSLVMSVJIDO-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-15-12-21(17(3)30-23-11-6-5-10-20(23)27(32)29-4)26-22(13-15)24(31)16(2)25(33-26)18-8-7-9-19(28)14-18/h5-14,17,30H,1-4H3,(H,29,32)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide?
2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide has a molecular weight of 444.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N-methylbenzamide is sourced from PubChem (CID 169270094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).