1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea

C19H18FN5O2 — CID 59261210

IUPAC1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C19H18FN5O2/c20-13-1-3-14(4-2-13)23-19(26)24-15-5-6-18-17(9-15)25(7-8-27-18)11-16-10-21-12-22-16/h1-6,9-10,12H,7-8,11H2,(H,21,22)(H2,23,24,26)
InChIKeyIZKWLBOUGRCSEZ-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.59
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea

1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea (PubChem CID 59261210) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
PubChem CID59261210
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C19H18FN5O2/c20-13-1-3-14(4-2-13)23-19(26)24-15-5-6-18-17(9-15)25(7-8-27-18)11-16-10-21-12-22-16/h1-6,9-10,12H,7-8,11H2,(H,21,22)(H2,23,24,26)
InChIKeyIZKWLBOUGRCSEZ-UHFFFAOYSA-N
XLogP3.59
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea (CID 59261210) is 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea is O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea?
The InChIKey is IZKWLBOUGRCSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c20-13-1-3-14(4-2-13)23-19(26)24-15-5-6-18-17(9-15)25(7-8-27-18)11-16-10-21-12-22-16/h1-6,9-10,12H,7-8,11H2,(H,21,22)(H2,23,24,26).
What are the key properties of 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea?
1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea has a molecular weight of 367.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea is sourced from PubChem (CID 59261210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).