8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one

C31H22ClFN4O3 — CID 170671196

IUPAC8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2ccccc2F)c2oc(-c3cccnc3)c(-c3cnoc3)c(=O)c2c1
InChIInChI=1S/C31H22ClFN4O3/c1-17-12-22(18(2)36-25-9-10-26(32)37-28(25)21-7-3-4-8-24(21)33)31-23(13-17)29(38)27(20-15-35-39-16-20)30(40-31)19-6-5-11-34-14-19/h3-16,18,36H,1-2H3/t18-/m1/s1
InChIKeyKGXYABOIEBFJNN-GOSISDBHSA-N
MW552.99 g/mol
LogP7.85
Rot. Bonds6

About 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one

8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one (PubChem CID 170671196) has the molecular formula C31H22ClFN4O3 and a molecular weight of 552.99 g/mol. Its IUPAC name is 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one.

Molecular Properties

Compound Name8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one
PubChem CID170671196
Molecular FormulaC31H22ClFN4O3
Molecular Weight552.99 g/mol
Exact Mass552.14
IUPAC Name8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2ccccc2F)c2oc(-c3cccnc3)c(-c3cnoc3)c(=O)c2c1
InChIInChI=1S/C31H22ClFN4O3/c1-17-12-22(18(2)36-25-9-10-26(32)37-28(25)21-7-3-4-8-24(21)33)31-23(13-17)29(38)27(20-15-35-39-16-20)30(40-31)19-6-5-11-34-14-19/h3-16,18,36H,1-2H3/t18-/m1/s1
InChIKeyKGXYABOIEBFJNN-GOSISDBHSA-N
XLogP7.85
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.99
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one?
The IUPAC name of 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one (CID 170671196) is 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one.
What is the SMILES notation for 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one?
The canonical SMILES for 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2ccccc2F)c2oc(-c3cccnc3)c(-c3cnoc3)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one?
The InChIKey is KGXYABOIEBFJNN-GOSISDBHSA-N. The full InChI is InChI=1S/C31H22ClFN4O3/c1-17-12-22(18(2)36-25-9-10-26(32)37-28(25)21-7-3-4-8-24(21)33)31-23(13-17)29(38)27(20-15-35-39-16-20)30(40-31)19-6-5-11-34-14-19/h3-16,18,36H,1-2H3/t18-/m1/s1.
What are the key properties of 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one?
8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one has a molecular weight of 552.99 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-[[6-chloro-2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-6-methyl-3-(1,2-oxazol-4-yl)-2-pyridin-3-ylchromen-4-one is sourced from PubChem (CID 170671196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).