1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea

C22H19F4N3O3 — CID 71610545

IUPAC1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
SMILESCn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cc(F)cc43)cccc21
InChIInChI=1S/C22H19F4N3O3/c1-29-18-4-2-3-16(13(18)5-6-19(29)30)27-21(31)28-17-9-22(10-23,11-24)32-20-14(17)7-12(25)8-15(20)26/h2-8,17H,9-11H2,1H3,(H2,27,28,31)/t17-/m1/s1
InChIKeyYMMYATACWKMTCY-QGZVFWFLSA-N
MW449.40 g/mol
LogP4.14
Rot. Bonds4

About 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea

1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (PubChem CID 71610545) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
PubChem CID71610545
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC Name1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
SMILESCn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cc(F)cc43)cccc21
InChIInChI=1S/C22H19F4N3O3/c1-29-18-4-2-3-16(13(18)5-6-19(29)30)27-21(31)28-17-9-22(10-23,11-24)32-20-14(17)7-12(25)8-15(20)26/h2-8,17H,9-11H2,1H3,(H2,27,28,31)/t17-/m1/s1
InChIKeyYMMYATACWKMTCY-QGZVFWFLSA-N
XLogP4.14
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The IUPAC name of 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (CID 71610545) is 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea is Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cc(F)cc43)cccc21.
What is the InChIKey of 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The InChIKey is YMMYATACWKMTCY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-29-18-4-2-3-16(13(18)5-6-19(29)30)27-21(31)28-17-9-22(10-23,11-24)32-20-14(17)7-12(25)8-15(20)26/h2-8,17H,9-11H2,1H3,(H2,27,28,31)/t17-/m1/s1.
What are the key properties of 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea has a molecular weight of 449.40 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea is sourced from PubChem (CID 71610545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).