1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea

C22H25FN4O2 — CID 11675620

IUPAC1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NC3CC(C(C)(C)C)Oc4cc(F)ccc43)cccc21
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)20-11-17(14-9-8-13(23)10-19(14)29-20)26-21(28)25-16-6-5-7-18-15(16)12-24-27(18)4/h5-10,12,17,20H,11H2,1-4H3,(H2,25,26,28)
InChIKeyBUGPFPKBJAUVIJ-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.77
Rot. Bonds2

About 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea

1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea (PubChem CID 11675620) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea
PubChem CID11675620
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NC3CC(C(C)(C)C)Oc4cc(F)ccc43)cccc21
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)20-11-17(14-9-8-13(23)10-19(14)29-20)26-21(28)25-16-6-5-7-18-15(16)12-24-27(18)4/h5-10,12,17,20H,11H2,1-4H3,(H2,25,26,28)
InChIKeyBUGPFPKBJAUVIJ-UHFFFAOYSA-N
XLogP4.77
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-fluorospiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl)-3-(1-methylindazol-4-yl)urea
CID 24805294
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea
CID 66550281
1,1-dimethyl-3-(1-methylindazol-4-yl)urea
CID 171763124
1-[(2-fluorophenyl)methyl]-3-(1-methylindazol-4-yl)urea
CID 22337656
4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid
CID 151849875
methyl 4-[[7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylate
CID 11496112
1-[(4R)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1H-indazol-4-yl)urea
CID 25264617
1-[(3,5-dichlorophenyl)methyl]-3-(1-methylindazol-4-yl)urea
CID 90695813
4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylic acid
CID 69114850
N-(1-methylindazol-4-yl)piperazine-1-carboxamide
CID 152683941
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea (CID 11675620) is 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NC3CC(C(C)(C)C)Oc4cc(F)ccc43)cccc21.
What is the InChIKey of 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea?
The InChIKey is BUGPFPKBJAUVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)20-11-17(14-9-8-13(23)10-19(14)29-20)26-21(28)25-16-6-5-7-18-15(16)12-24-27(18)4/h5-10,12,17,20H,11H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea?
1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea has a molecular weight of 396.47 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-7-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 11675620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).