1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea

C22H21FN4O3 — CID 170776380

IUPAC1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea
SMILESCc1c([C@H](NC(=O)Nc2ccc3nc[nH]c(=O)c3c2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C22H21FN4O3/c1-11(2)19(20-12(3)15-8-13(23)4-7-18(15)30-20)27-22(29)26-14-5-6-17-16(9-14)21(28)25-10-24-17/h4-11,19H,1-3H3,(H,24,25,28)(H2,26,27,29)/t19-/m1/s1
InChIKeyIYNHXKUDNHLDFM-LJQANCHMSA-N
MW408.43 g/mol
LogP4.64
Rot. Bonds4

About 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea

1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea (PubChem CID 170776380) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea
PubChem CID170776380
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea
SMILESCc1c([C@H](NC(=O)Nc2ccc3nc[nH]c(=O)c3c2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C22H21FN4O3/c1-11(2)19(20-12(3)15-8-13(23)4-7-18(15)30-20)27-22(29)26-14-5-6-17-16(9-14)21(28)25-10-24-17/h4-11,19H,1-3H3,(H,24,25,28)(H2,26,27,29)/t19-/m1/s1
InChIKeyIYNHXKUDNHLDFM-LJQANCHMSA-N
XLogP4.64
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea?
The IUPAC name of 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea (CID 170776380) is 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea?
The canonical SMILES for 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea is Cc1c([C@H](NC(=O)Nc2ccc3nc[nH]c(=O)c3c2)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea?
The InChIKey is IYNHXKUDNHLDFM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-11(2)19(20-12(3)15-8-13(23)4-7-18(15)30-20)27-22(29)26-14-5-6-17-16(9-14)21(28)25-10-24-17/h4-11,19H,1-3H3,(H,24,25,28)(H2,26,27,29)/t19-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea?
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea has a molecular weight of 408.43 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea is sourced from PubChem (CID 170776380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).