(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone

C20H26N4O2 — CID 118789478

IUPAC(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
SMILESCN1CC(C(=O)N2CCC(CCn3cccn3)CC2)Oc2ccccc21
InChIInChI=1S/C20H26N4O2/c1-22-15-19(26-18-6-3-2-5-17(18)22)20(25)23-12-7-16(8-13-23)9-14-24-11-4-10-21-24/h2-6,10-11,16,19H,7-9,12-15H2,1H3
InChIKeyDGTFQVDEIYPZOR-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.41
Rot. Bonds4

About (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone

(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 118789478) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
PubChem CID118789478
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
SMILESCN1CC(C(=O)N2CCC(CCn3cccn3)CC2)Oc2ccccc21
InChIInChI=1S/C20H26N4O2/c1-22-15-19(26-18-6-3-2-5-17(18)22)20(25)23-12-7-16(8-13-23)9-14-24-11-4-10-21-24/h2-6,10-11,16,19H,7-9,12-15H2,1H3
InChIKeyDGTFQVDEIYPZOR-UHFFFAOYSA-N
XLogP2.41
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 97110758
(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 118778339
1-propan-2-yl-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 70781458
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 97193044
(4R)-1-tert-butyl-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 97126858
(2-phenylphenyl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 70788820
(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 92677414
(5R)-5-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one
CID 25275352
(4R)-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
CID 97116586
2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
CID 91775854
[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 72872499
2-(dimethylamino)-8-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118784762

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone (CID 118789478) is (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone is CN1CC(C(=O)N2CCC(CCn3cccn3)CC2)Oc2ccccc21.
What is the InChIKey of (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is DGTFQVDEIYPZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22-15-19(26-18-6-3-2-5-17(18)22)20(25)23-12-7-16(8-13-23)9-14-24-11-4-10-21-24/h2-6,10-11,16,19H,7-9,12-15H2,1H3.
What are the key properties of (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone?
(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 118789478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).