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

C21H24N4O2 — CID 11646277

IUPAC1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)OCCC2NC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H24N4O2/c1-21(2,3)13-7-8-14-17(9-10-27-19(14)11-13)24-20(26)23-16-5-4-6-18-15(16)12-22-25-18/h4-8,11-12,17H,9-10H2,1-3H3,(H,22,25)(H2,23,24,26)
InChIKeyOMIRFNXDMYBLLF-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.51
Rot. Bonds2

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

1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea (PubChem CID 11646277) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea
PubChem CID11646277
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)OCCC2NC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H24N4O2/c1-21(2,3)13-7-8-14-17(9-10-27-19(14)11-13)24-20(26)23-16-5-4-6-18-15(16)12-22-25-18/h4-8,11-12,17H,9-10H2,1-3H3,(H,22,25)(H2,23,24,26)
InChIKeyOMIRFNXDMYBLLF-UHFFFAOYSA-N
XLogP4.51
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea (CID 11646277) is 1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea is CC(C)(C)c1ccc2c(c1)OCCC2NC(=O)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea?
The InChIKey is OMIRFNXDMYBLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2,3)13-7-8-14-17(9-10-27-19(14)11-13)24-20(26)23-16-5-4-6-18-15(16)12-22-25-18/h4-8,11-12,17H,9-10H2,1-3H3,(H,22,25)(H2,23,24,26).
What are the key properties of 1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea?
1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea has a molecular weight of 364.45 g/mol, XLogP of 4.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,4-dihydro-2H-chromen-4-yl)-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 11646277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).