6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one

C17H22N2O3 — CID 110390255

IUPAC6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one
SMILESCC1CCCN(C(=O)CCc2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C17H22N2O3/c1-12-3-2-8-19(10-12)17(21)7-5-13-4-6-15-14(9-13)18-16(20)11-22-15/h4,6,9,12H,2-3,5,7-8,10-11H2,1H3,(H,18,20)
InChIKeyXMTYVEAMQDYPPN-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.21
Rot. Bonds3

About 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one

6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one (PubChem CID 110390255) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one
PubChem CID110390255
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one
SMILESCC1CCCN(C(=O)CCc2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C17H22N2O3/c1-12-3-2-8-19(10-12)17(21)7-5-13-4-6-15-14(9-13)18-16(20)11-22-15/h4,6,9,12H,2-3,5,7-8,10-11H2,1H3,(H,18,20)
InChIKeyXMTYVEAMQDYPPN-UHFFFAOYSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 110390327
tert-butyl 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidine-1-carboxylate
CID 147980397
6-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 110801707
(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide
CID 95251768
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 28633710
6-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 110801255
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
1-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]imidazolidin-2-one
CID 95591095
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
CID 66716813
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one (CID 110390255) is 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one is CC1CCCN(C(=O)CCc2ccc3c(c2)NC(=O)CO3)C1.
What is the InChIKey of 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XMTYVEAMQDYPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-3-2-8-19(10-12)17(21)7-5-13-4-6-15-14(9-13)18-16(20)11-22-15/h4,6,9,12H,2-3,5,7-8,10-11H2,1H3,(H,18,20).
What are the key properties of 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one?
6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 302.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110390255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).