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

C22H21F2N3O3 — CID 71610547

IUPAC1-[(4R)-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)Oc4ccccc43)cccc21
InChIInChI=1S/C22H21F2N3O3/c1-27-18-7-4-6-16(14(18)9-10-20(27)28)25-21(29)26-17-11-22(12-23,13-24)30-19-8-3-2-5-15(17)19/h2-10,17H,11-13H2,1H3,(H2,25,26,29)/t17-/m1/s1
InChIKeyNXAMBFKPVFQVFC-QGZVFWFLSA-N
MW413.42 g/mol
LogP3.86
Rot. Bonds4

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

1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (PubChem CID 71610547) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
PubChem CID71610547
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name1-[(4R)-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)Oc4ccccc43)cccc21
InChIInChI=1S/C22H21F2N3O3/c1-27-18-7-4-6-16(14(18)9-10-20(27)28)25-21(29)26-17-11-22(12-23,13-24)30-19-8-3-2-5-15(17)19/h2-10,17H,11-13H2,1H3,(H2,25,26,29)/t17-/m1/s1
InChIKeyNXAMBFKPVFQVFC-QGZVFWFLSA-N
XLogP3.86
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The IUPAC name of 1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (CID 71610547) is 1-[(4R)-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)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4R)-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)Oc4ccccc43)cccc21.
What is the InChIKey of 1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The InChIKey is NXAMBFKPVFQVFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-27-18-7-4-6-16(14(18)9-10-20(27)28)25-21(29)26-17-11-22(12-23,13-24)30-19-8-3-2-5-15(17)19/h2-10,17H,11-13H2,1H3,(H2,25,26,29)/t17-/m1/s1.
What are the key properties of 1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea has a molecular weight of 413.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea is sourced from PubChem (CID 71610547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).