N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C25H29FN4O4 — CID 53012382

IUPACN,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)CO2
InChIInChI=1S/C25H29FN4O4/c1-3-27(4-2)25(33)18-5-10-22-21(15-18)30(24(32)17-34-22)16-23(31)29-13-11-28(12-14-29)20-8-6-19(26)7-9-20/h5-10,15H,3-4,11-14,16-17H2,1-2H3
InChIKeyVEHWEIZWRXHLIW-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.38
Rot. Bonds6

About N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 53012382) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID53012382
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC NameN,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)CO2
InChIInChI=1S/C25H29FN4O4/c1-3-27(4-2)25(33)18-5-10-22-21(15-18)30(24(32)17-34-22)16-23(31)29-13-11-28(12-14-29)20-8-6-19(26)7-9-20/h5-10,15H,3-4,11-14,16-17H2,1-2H3
InChIKeyVEHWEIZWRXHLIW-UHFFFAOYSA-N
XLogP2.38
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012387
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012363
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023756
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
CID 46857251
N,N-diethyl-4-[2-(ethylamino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012395
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 52998609
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one
CID 42847209
N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012392
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
N,N-diethyl-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 109106568
N,N-diethyl-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012378

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 53012382) is N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)CO2.
What is the InChIKey of N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is VEHWEIZWRXHLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-3-27(4-2)25(33)18-5-10-22-21(15-18)30(24(32)17-34-22)16-23(31)29-13-11-28(12-14-29)20-8-6-19(26)7-9-20/h5-10,15H,3-4,11-14,16-17H2,1-2H3.
What are the key properties of N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 53012382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).