6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H20FN5O2 — CID 66716828

IUPAC6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1Oc2cc(F)c(CN3CCN(c4ccc(C#N)cn4)CC3)cc2NC1=O
InChIInChI=1S/C20H20FN5O2/c1-13-20(27)24-17-8-15(16(21)9-18(17)28-13)12-25-4-6-26(7-5-25)19-3-2-14(10-22)11-23-19/h2-3,8-9,11,13H,4-7,12H2,1H3,(H,24,27)
InChIKeyCHUWIYIMNPHDQJ-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.13
Rot. Bonds3

About 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 66716828) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID66716828
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1Oc2cc(F)c(CN3CCN(c4ccc(C#N)cn4)CC3)cc2NC1=O
InChIInChI=1S/C20H20FN5O2/c1-13-20(27)24-17-8-15(16(21)9-18(17)28-13)12-25-4-6-26(7-5-25)19-3-2-14(10-22)11-23-19/h2-3,8-9,11,13H,4-7,12H2,1H3,(H,24,27)
InChIKeyCHUWIYIMNPHDQJ-UHFFFAOYSA-N
XLogP2.13
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 10023176
3-Oxo-4-[2-(4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}piperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 15983679
7-[(2R,5R)-5-(2-fluorophenyl)-2-methylmorpholin-4-yl]-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 54590901
7-((2R,5R)-2-methyl-5-phenylmorpholino)-1H-pyrido[3,4-b][1,4]oxazin-2(3H)-one
CID 54592088
2-((2R,5R)-4-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-5-phenylmorpholin-2-yl)acetonitrile
CID 54592089
2-[4-(6-acetamidopyridin-3-yl)phenoxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 76070594
2-Methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]-1-piperidinyl]ethanone
CID 59374198
1-[4-[6-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 139390056
(2Z)-2-(2-fluorobenzylidene)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one
CID 12005240
(2E)-2-(3-fluorobenzylidene)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one
CID 12005491
2-(4-tert-butyl-2-piperidin-1-ylphenoxy)-N-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]acetamide
CID 71625324
2-(4-cyanophenoxy)-N-[5-(pyrazin-2-yl)pyridin-2-yl]acetamide
CID 122192861

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 66716828) is 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is CC1Oc2cc(F)c(CN3CCN(c4ccc(C#N)cn4)CC3)cc2NC1=O.
What is the InChIKey of 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CHUWIYIMNPHDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-13-20(27)24-17-8-15(16(21)9-18(17)28-13)12-25-4-6-26(7-5-25)19-3-2-14(10-22)11-23-19/h2-3,8-9,11,13H,4-7,12H2,1H3,(H,24,27).
What are the key properties of 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66716828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).