1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea

C22H19Cl2F2N3O2 — CID 118711978

IUPAC1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)c(Cl)ccc2cn1
InChIInChI=1S/C22H19Cl2F2N3O2/c1-12-6-16-13(9-27-12)2-5-17(24)20(16)29-21(30)28-18-8-22(10-25,11-26)31-19-7-14(23)3-4-15(18)19/h2-7,9,18H,8,10-11H2,1H3,(H2,28,29,30)/t18-/m1/s1
InChIKeyDVVJSPYABACMNP-GOSISDBHSA-N
MW466.32 g/mol
LogP6.17
Rot. Bonds4

About 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea

1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea (PubChem CID 118711978) has the molecular formula C22H19Cl2F2N3O2 and a molecular weight of 466.32 g/mol. Its IUPAC name is 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea
PubChem CID118711978
Molecular FormulaC22H19Cl2F2N3O2
Molecular Weight466.32 g/mol
Exact Mass465.08
IUPAC Name1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)c(Cl)ccc2cn1
InChIInChI=1S/C22H19Cl2F2N3O2/c1-12-6-16-13(9-27-12)2-5-17(24)20(16)29-21(30)28-18-8-22(10-25,11-26)31-19-7-14(23)3-4-15(18)19/h2-7,9,18H,8,10-11H2,1H3,(H2,28,29,30)/t18-/m1/s1
InChIKeyDVVJSPYABACMNP-GOSISDBHSA-N
XLogP6.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea (CID 118711978) is 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)c(Cl)ccc2cn1.
What is the InChIKey of 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea?
The InChIKey is DVVJSPYABACMNP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O2/c1-12-6-16-13(9-27-12)2-5-17(24)20(16)29-21(30)28-18-8-22(10-25,11-26)31-19-7-14(23)3-4-15(18)19/h2-7,9,18H,8,10-11H2,1H3,(H2,28,29,30)/t18-/m1/s1.
What are the key properties of 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea?
1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea has a molecular weight of 466.32 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 118711978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).