4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile

C22H21N3O4 — CID 134226499

IUPAC4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C22H21N3O4/c23-12-15-1-4-18(5-2-15)28-13-16-7-9-25(10-8-16)22(27)17-3-6-20-19(11-17)24-21(26)14-29-20/h1-6,11,16H,7-10,13-14H2,(H,24,26)
InChIKeyFGIZNCCCNBYOAD-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.82
Rot. Bonds4

About 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile

4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile (PubChem CID 134226499) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
PubChem CID134226499
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C22H21N3O4/c23-12-15-1-4-18(5-2-15)28-13-16-7-9-25(10-8-16)22(27)17-3-6-20-19(11-17)24-21(26)14-29-20/h1-6,11,16H,7-10,13-14H2,(H,24,26)
InChIKeyFGIZNCCCNBYOAD-UHFFFAOYSA-N
XLogP2.82
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile
CID 134226511
6-[4-[(3,5-difluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138709360
7-[4-(phenoxymethyl)piperidine-1-carbonyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one
CID 134226578
6-[4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138688442
7-[4-[(3,5-dichlorophenoxy)methyl]piperidine-1-carbonyl]-4,5-dihydro-1,5-benzoxazepin-3-one
CID 134239026
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155162884
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
2-(4-cyanophenoxy)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9217788
6-[4-[[4-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155387229
2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 134226665

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile (CID 134226499) is 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile is N#Cc1ccc(OCC2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1.
What is the InChIKey of 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
The InChIKey is FGIZNCCCNBYOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-12-15-1-4-18(5-2-15)28-13-16-7-9-25(10-8-16)22(27)17-3-6-20-19(11-17)24-21(26)14-29-20/h1-6,11,16H,7-10,13-14H2,(H,24,26).
What are the key properties of 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 391.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 134226499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).