1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea

C24H26FN3O5 — CID 71610546

IUPAC1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
SMILESCOCC1(COC)C[C@@H](NC(=O)Nc2cccc3c2ccc(=O)n3C)c2cc(F)ccc2O1
InChIInChI=1S/C24H26FN3O5/c1-28-20-6-4-5-18(16(20)8-10-22(28)29)26-23(30)27-19-12-24(13-31-2,14-32-3)33-21-9-7-15(25)11-17(19)21/h4-11,19H,12-14H2,1-3H3,(H2,26,27,30)/t19-/m1/s1
InChIKeyIQNWVEVAJTWUSB-LJQANCHMSA-N
MW455.49 g/mol
LogP3.35
Rot. Bonds6

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

1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (PubChem CID 71610546) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
PubChem CID71610546
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
SMILESCOCC1(COC)C[C@@H](NC(=O)Nc2cccc3c2ccc(=O)n3C)c2cc(F)ccc2O1
InChIInChI=1S/C24H26FN3O5/c1-28-20-6-4-5-18(16(20)8-10-22(28)29)26-23(30)27-19-12-24(13-31-2,14-32-3)33-21-9-7-15(25)11-17(19)21/h4-11,19H,12-14H2,1-3H3,(H2,26,27,30)/t19-/m1/s1
InChIKeyIQNWVEVAJTWUSB-LJQANCHMSA-N
XLogP3.35
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The IUPAC name of 1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (CID 71610546) is 1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea is COCC1(COC)C[C@@H](NC(=O)Nc2cccc3c2ccc(=O)n3C)c2cc(F)ccc2O1.
What is the InChIKey of 1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The InChIKey is IQNWVEVAJTWUSB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-28-20-6-4-5-18(16(20)8-10-22(28)29)26-23(30)27-19-12-24(13-31-2,14-32-3)33-21-9-7-15(25)11-17(19)21/h4-11,19H,12-14H2,1-3H3,(H2,26,27,30)/t19-/m1/s1.
What are the key properties of 1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea has a molecular weight of 455.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea is sourced from PubChem (CID 71610546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).