2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C16H21N3O3 — CID 647167

IUPAC2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)CC1
InChIInChI=1S/C16H21N3O3/c1-16(2)15(21)17-12-10-11(4-5-13(12)22-16)14(20)19-8-6-18(3)7-9-19/h4-5,10H,6-9H2,1-3H3,(H,17,21)
InChIKeyMNWJJLMQRHVBGZ-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.18
Rot. Bonds1

About 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 647167) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID647167
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)CC1
InChIInChI=1S/C16H21N3O3/c1-16(2)15(21)17-12-10-11(4-5-13(12)22-16)14(20)19-8-6-18(3)7-9-19/h4-5,10H,6-9H2,1-3H3,(H,17,21)
InChIKeyMNWJJLMQRHVBGZ-UHFFFAOYSA-N
XLogP1.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Azd-9977
CID 118599727
[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 135567451
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
US10017502, Example 6b
CID 118599769
(4-Methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 722098
2-(2-Ethyl-6-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3155043
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}benzamide
CID 13318464
6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
CID 3641956
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
[(3R)-7-fluoro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 155529443
6-[(3R)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155564467

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 647167) is 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is CN1CCN(C(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)CC1.
What is the InChIKey of 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is MNWJJLMQRHVBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2)15(21)17-12-10-11(4-5-13(12)22-16)14(20)19-8-6-18(3)7-9-19/h4-5,10H,6-9H2,1-3H3,(H,17,21).
What are the key properties of 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 303.36 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 647167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).