5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

C19H16FN3O4 — CID 110802394

IUPAC5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C19H16FN3O4/c20-14-4-1-12(2-5-14)17(24)22-7-9-23(10-8-22)18(25)13-3-6-16-15(11-13)21-19(26)27-16/h1-6,11H,7-10H2,(H,21,26)
InChIKeyMVSQVYILPHMCPZ-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.86
Rot. Bonds2

About 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 110802394) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID110802394
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C19H16FN3O4/c20-14-4-1-12(2-5-14)17(24)22-7-9-23(10-8-22)18(25)13-3-6-16-15(11-13)21-19(26)27-16/h1-6,11H,7-10H2,(H,21,26)
InChIKeyMVSQVYILPHMCPZ-UHFFFAOYSA-N
XLogP1.86
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 82062834
5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 167868688
N-(2,2-dimethylpropyl)-4-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxamide
CID 110812839
6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361332
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
5-(8-oxo-2,7-diazaspiro[4.4]nonane-2-carbonyl)-3H-1,3-benzoxazol-2-one
CID 138999475
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
CID 110400135
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxamide
CID 110400164

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 110802394) is 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc3oc(=O)[nH]c3c2)CC1.
What is the InChIKey of 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MVSQVYILPHMCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c20-14-4-1-12(2-5-14)17(24)22-7-9-23(10-8-22)18(25)13-3-6-16-15(11-13)21-19(26)27-16/h1-6,11H,7-10H2,(H,21,26).
What are the key properties of 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 369.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110802394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).