1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea

C22H20F3N3O2 — CID 25265198

IUPAC1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cccc(C(F)(F)F)c2O1
InChIInChI=1S/C22H20F3N3O2/c1-21(2)11-18(15-6-4-7-16(19(15)30-21)22(23,24)25)28-20(29)27-17-8-3-5-13-12-26-10-9-14(13)17/h3-10,12,18H,11H2,1-2H3,(H2,27,28,29)/t18-/m1/s1
InChIKeyPFBGORRCDMNCMD-GOSISDBHSA-N
MW415.42 g/mol
LogP5.68
Rot. Bonds2

About 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea

1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea (PubChem CID 25265198) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
PubChem CID25265198
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cccc(C(F)(F)F)c2O1
InChIInChI=1S/C22H20F3N3O2/c1-21(2)11-18(15-6-4-7-16(19(15)30-21)22(23,24)25)28-20(29)27-17-8-3-5-13-12-26-10-9-14(13)17/h3-10,12,18H,11H2,1-2H3,(H2,27,28,29)/t18-/m1/s1
InChIKeyPFBGORRCDMNCMD-GOSISDBHSA-N
XLogP5.68
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
CID 94515114
4-(isoquinolin-5-ylcarbamoylamino)-3,4-dihydro-2H-chromene-2-carboxamide
CID 46182448
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097760
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
CID 11485180
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea
CID 53250374
1-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-isoquinolin-5-ylurea
CID 25264620
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 45381057
1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 46191563
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 46191504
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea (CID 25265198) is 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea is CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cccc(C(F)(F)F)c2O1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The InChIKey is PFBGORRCDMNCMD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-21(2)11-18(15-6-4-7-16(19(15)30-21)22(23,24)25)28-20(29)27-17-8-3-5-13-12-26-10-9-14(13)17/h3-10,12,18H,11H2,1-2H3,(H2,27,28,29)/t18-/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea has a molecular weight of 415.42 g/mol, XLogP of 5.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 25265198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).