[2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate

C17H22FN3O4 — CID 11245068

IUPAC[2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(c2cc(F)cc3c2OCCC3)CC1
InChIInChI=1S/C17H22FN3O4/c1-19-15(22)11-25-17(23)21-6-4-20(5-7-21)14-10-13(18)9-12-3-2-8-24-16(12)14/h9-10H,2-8,11H2,1H3,(H,19,22)
InChIKeyRCLBPHHPEQXBLK-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.16
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate

[2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate (PubChem CID 11245068) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate
PubChem CID11245068
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(c2cc(F)cc3c2OCCC3)CC1
InChIInChI=1S/C17H22FN3O4/c1-19-15(22)11-25-17(23)21-6-4-20(5-7-21)14-10-13(18)9-12-3-2-8-24-16(12)14/h9-10H,2-8,11H2,1H3,(H,19,22)
InChIKeyRCLBPHHPEQXBLK-UHFFFAOYSA-N
XLogP1.16
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(2-Piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one
CID 59630032
4-Benzyl-8-(piperazin-1-yl)-4H-benzo[1,4]oxazin-3-one
CID 10019089
4-Methyl-7-[4-[4-[3-(trifluoromethyl)phenyl]piperazino]butyl]-2H-1,4-benzoxazine-3(4H)-one
CID 10718277
2-(2-Ethyl-6-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3155043
(2R)-8-(4-(111C)methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 168276961
8-(4-(111C)methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 168279879
methyl 4-[4-[[6-fluoro-8-(4-(111C)methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 168282951
(2S)-8-(4-(111C)methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 168290023
4H-1,4-Benzoxazine-4-acetamide,2,3-dihydro-N-(2-methoxy-5-methylphenyl)-6-methyl-3-oxo-(9CI)
CID 1455749
N-(2-fluorophenyl)-2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 1455757
2-(6-Methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3155030
6-Methyl-4-[2-(2-methyl-piperidin-1-yl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 3225007

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate (CID 11245068) is [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate is CNC(=O)COC(=O)N1CCN(c2cc(F)cc3c2OCCC3)CC1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate?
The InChIKey is RCLBPHHPEQXBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-19-15(22)11-25-17(23)21-6-4-20(5-7-21)14-10-13(18)9-12-3-2-8-24-16(12)14/h9-10H,2-8,11H2,1H3,(H,19,22).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate?
[2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-(6-fluoro-3,4-dihydro-2H-chromen-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 11245068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).