(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone

C21H23ClN6O2 — CID 138460352

IUPAC(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone
SMILESCC1COc2cc(Cl)ccc2N1C(=O)N1CCN(c2nn(C)c3ncccc23)CC1
InChIInChI=1S/C21H23ClN6O2/c1-14-13-30-18-12-15(22)5-6-17(18)28(14)21(29)27-10-8-26(9-11-27)20-16-4-3-7-23-19(16)25(2)24-20/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyUISNHRFGVQSFQH-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.15
Rot. Bonds1

About (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone

(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone (PubChem CID 138460352) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone
PubChem CID138460352
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone
SMILESCC1COc2cc(Cl)ccc2N1C(=O)N1CCN(c2nn(C)c3ncccc23)CC1
InChIInChI=1S/C21H23ClN6O2/c1-14-13-30-18-12-15(22)5-6-17(18)28(14)21(29)27-10-8-26(9-11-27)20-16-4-3-7-23-19(16)25(2)24-20/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyUISNHRFGVQSFQH-UHFFFAOYSA-N
XLogP3.15
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone 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
2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 138460189
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 138460355
(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
(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
(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
2-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carboximidamide
CID 138460639
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460448
(7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]methanone
CID 138699349
8-chloro-5-methyl-1-[1-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485248
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone
CID 138460609
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460379

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone (CID 138460352) is (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone is CC1COc2cc(Cl)ccc2N1C(=O)N1CCN(c2nn(C)c3ncccc23)CC1.
What is the InChIKey of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone?
The InChIKey is UISNHRFGVQSFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-14-13-30-18-12-15(22)5-6-17(18)28(14)21(29)27-10-8-26(9-11-27)20-16-4-3-7-23-19(16)25(2)24-20/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone?
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone has a molecular weight of 426.91 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 138460352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).