3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one

C29H24ClN5O4 — CID 170671076

IUPAC3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)cc2-c2noc(=O)[nH]2)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C29H24ClN5O4/c1-14-9-20(16(3)31-24-8-6-19(30)12-21(24)28-32-29(37)39-34-28)27-22(10-14)25(36)15(2)26(38-27)17-5-7-23-18(11-17)13-35(4)33-23/h5-13,16,31H,1-4H3,(H,32,34,37)/t16-/m1/s1
InChIKeyMLSFEOYDUIPEQK-MRXNPFEDSA-N
MW542.00 g/mol
LogP6.13
Rot. Bonds5

About 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 170671076) has the molecular formula C29H24ClN5O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID170671076
Molecular FormulaC29H24ClN5O4
Molecular Weight542.00 g/mol
Exact Mass541.15
IUPAC Name3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)cc2-c2noc(=O)[nH]2)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
InChIInChI=1S/C29H24ClN5O4/c1-14-9-20(16(3)31-24-8-6-19(30)12-21(24)28-32-29(37)39-34-28)27-22(10-14)25(36)15(2)26(38-27)17-5-7-23-18(11-17)13-35(4)33-23/h5-13,16,31H,1-4H3,(H,32,34,37)/t16-/m1/s1
InChIKeyMLSFEOYDUIPEQK-MRXNPFEDSA-N
XLogP6.13
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.00
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166147331
3,6-dimethyl-2-(2-methylindazol-5-yl)-8-[1-[[2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 170671094
3-[6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyrimidin-5-ylchromen-8-yl)ethyl]amino]-2,3-difluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 169269846
3-[6-chloro-3-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169269174
3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethoxy]-6-fluoropyridine-2-carboxamide
CID 171549211
3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169270763
3-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-6-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 169269465
3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169270762
3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169268849
2-[2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]sulfonylacetamide
CID 175900473
3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 174170741
3-[6-chloro-3-[1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169269797

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 170671076) is 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc([C@@H](C)Nc2ccc(Cl)cc2-c2noc(=O)[nH]2)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MLSFEOYDUIPEQK-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H24ClN5O4/c1-14-9-20(16(3)31-24-8-6-19(30)12-21(24)28-32-29(37)39-34-28)27-22(10-14)25(36)15(2)26(38-27)17-5-7-23-18(11-17)13-35(4)33-23/h5-13,16,31H,1-4H3,(H,32,34,37)/t16-/m1/s1.
What are the key properties of 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 542.00 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[[(1R)-1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 170671076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).