1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea

C22H21ClFN3O3 — CID 71612293

IUPAC1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
SMILESCn1c(=O)ccc2c(NC(=O)N[C@@H]3C[C@](C)(CF)Oc4cc(Cl)ccc43)cccc21
InChIInChI=1S/C22H21ClFN3O3/c1-22(12-24)11-17(15-7-6-13(23)10-19(15)30-22)26-21(29)25-16-4-3-5-18-14(16)8-9-20(28)27(18)2/h3-10,17H,11-12H2,1-2H3,(H2,25,26,29)/t17-,22-/m1/s1
InChIKeyKRTGCPXWYGNGDP-VGOFRKELSA-N
MW429.88 g/mol
LogP4.57
Rot. Bonds3

About 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea

1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (PubChem CID 71612293) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
PubChem CID71612293
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
SMILESCn1c(=O)ccc2c(NC(=O)N[C@@H]3C[C@](C)(CF)Oc4cc(Cl)ccc43)cccc21
InChIInChI=1S/C22H21ClFN3O3/c1-22(12-24)11-17(15-7-6-13(23)10-19(15)30-22)26-21(29)25-16-4-3-5-18-14(16)8-9-20(28)27(18)2/h3-10,17H,11-12H2,1-2H3,(H2,25,26,29)/t17-,22-/m1/s1
InChIKeyKRTGCPXWYGNGDP-VGOFRKELSA-N
XLogP4.57
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The IUPAC name of 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea (CID 71612293) is 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The canonical SMILES for 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea is Cn1c(=O)ccc2c(NC(=O)N[C@@H]3C[C@](C)(CF)Oc4cc(Cl)ccc43)cccc21.
What is the InChIKey of 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
The InChIKey is KRTGCPXWYGNGDP-VGOFRKELSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-22(12-24)11-17(15-7-6-13(23)10-19(15)30-22)26-21(29)25-16-4-3-5-18-14(16)8-9-20(28)27(18)2/h3-10,17H,11-12H2,1-2H3,(H2,25,26,29)/t17-,22-/m1/s1.
What are the key properties of 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea?
1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea has a molecular weight of 429.88 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea is sourced from PubChem (CID 71612293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).