2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile

C22H19ClFN3O4 — CID 134226665

IUPAC2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCC2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c1Cl
InChIInChI=1S/C22H19ClFN3O4/c23-21-14(10-25)2-1-3-18(21)30-11-13-4-6-27(7-5-13)22(29)15-8-17-19(9-16(15)24)31-12-20(28)26-17/h1-3,8-9,13H,4-7,11-12H2,(H,26,28)
InChIKeyZJTFZJSEAKJNQQ-UHFFFAOYSA-N
MW443.86 g/mol
LogP3.61
Rot. Bonds4

About 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile

2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile (PubChem CID 134226665) has the molecular formula C22H19ClFN3O4 and a molecular weight of 443.86 g/mol. Its IUPAC name is 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
PubChem CID134226665
Molecular FormulaC22H19ClFN3O4
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCC2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c1Cl
InChIInChI=1S/C22H19ClFN3O4/c23-21-14(10-25)2-1-3-18(21)30-11-13-4-6-27(7-5-13)22(29)15-8-17-19(9-16(15)24)31-12-20(28)26-17/h1-3,8-9,13H,4-7,11-12H2,(H,26,28)
InChIKeyZJTFZJSEAKJNQQ-UHFFFAOYSA-N
XLogP3.61
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
CID 134226366
7-fluoro-6-[4-(pyrazolo[1,5-a]pyridin-7-yloxymethyl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 134226354
6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226643
6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226666
6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226583
2-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)benzonitrile
CID 134226511
4-[[1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 134226499
6-[3-[[4-chloro-2-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226469
6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226324
6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226515
6-[3-[[4-chloro-2-(1-methylpyrazol-3-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226513
6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226679

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
The IUPAC name of 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile (CID 134226665) is 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
The canonical SMILES for 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile is N#Cc1cccc(OCC2CCN(C(=O)c3cc4c(cc3F)OCC(=O)N4)CC2)c1Cl.
What is the InChIKey of 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
The InChIKey is ZJTFZJSEAKJNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4/c23-21-14(10-25)2-1-3-18(21)30-11-13-4-6-27(7-5-13)22(29)15-8-17-19(9-16(15)24)31-12-20(28)26-17/h1-3,8-9,13H,4-7,11-12H2,(H,26,28).
What are the key properties of 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 443.86 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 134226665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).