2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile

C20H20ClN5O2 — CID 138460189

IUPAC2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC1COc2cc(Cl)ccc2N1C(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C20H20ClN5O2/c1-14-13-28-18-11-16(21)2-3-17(18)26(14)20(27)25-8-6-24(7-9-25)19-10-15(12-22)4-5-23-19/h2-5,10-11,14H,6-9,13H2,1H3
InChIKeyMUZQOYGGYHAOPY-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.14
Rot. Bonds1

About 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile

2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 138460189) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID138460189
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC1COc2cc(Cl)ccc2N1C(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C20H20ClN5O2/c1-14-13-28-18-11-16(21)2-3-17(18)26(14)20(27)25-8-6-24(7-9-25)19-10-15(12-22)4-5-23-19/h2-5,10-11,14H,6-9,13H2,1H3
InChIKeyMUZQOYGGYHAOPY-UHFFFAOYSA-N
XLogP3.14
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

azetidin-1-yl-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 138460625
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460202
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(2-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699391
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(6-pyridin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 138460192
6-[4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 138460592
2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55791283
(7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]methanone
CID 138699349
2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide
CID 138460639
2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 119112234
4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide
CID 94125172
2-[4-[3-(4-propan-2-ylphenyl)propanoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55793953

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile (CID 138460189) is 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile is CC1COc2cc(Cl)ccc2N1C(=O)N1CCN(c2cc(C#N)ccn2)CC1.
What is the InChIKey of 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is MUZQOYGGYHAOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-14-13-28-18-11-16(21)2-3-17(18)26(14)20(27)25-8-6-24(7-9-25)19-10-15(12-22)4-5-23-19/h2-5,10-11,14H,6-9,13H2,1H3.
What are the key properties of 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 397.87 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 138460189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).