1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

C22H26ClFN4O3 — CID 178022879

IUPAC1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESFc1ccc(Cl)cc1.O=C(NCC(=O)N1CCCC1)NCc1ccc2c(c1)OCCN2
InChIInChI=1S/C16H22N4O3.C6H4ClF/c21-15(20-6-1-2-7-20)11-19-16(22)18-10-12-3-4-13-14(9-12)23-8-5-17-13;7-5-1-3-6(8)4-2-5/h3-4,9,17H,1-2,5-8,10-11H2,(H2,18,19,22);1-4H
InChIKeyRCFLQMIUWXWVER-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.39
Rot. Bonds4

About 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 178022879) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID178022879
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Name1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESFc1ccc(Cl)cc1.O=C(NCC(=O)N1CCCC1)NCc1ccc2c(c1)OCCN2
InChIInChI=1S/C16H22N4O3.C6H4ClF/c21-15(20-6-1-2-7-20)11-19-16(22)18-10-12-3-4-13-14(9-12)23-8-5-17-13;7-5-1-3-6(8)4-2-5/h3-4,9,17H,1-2,5-8,10-11H2,(H2,18,19,22);1-4H
InChIKeyRCFLQMIUWXWVER-UHFFFAOYSA-N
XLogP3.39
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 178022879) is 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is Fc1ccc(Cl)cc1.O=C(NCC(=O)N1CCCC1)NCc1ccc2c(c1)OCCN2.
What is the InChIKey of 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is RCFLQMIUWXWVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.C6H4ClF/c21-15(20-6-1-2-7-20)11-19-16(22)18-10-12-3-4-13-14(9-12)23-8-5-17-13;7-5-1-3-6(8)4-2-5/h3-4,9,17H,1-2,5-8,10-11H2,(H2,18,19,22);1-4H.
What are the key properties of 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 448.93 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluorobenzene;1-(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 178022879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).