6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C21H22N2O3 — CID 17456290

IUPAC6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2N1
InChIInChI=1S/C21H22N2O3/c24-20-14-26-19-7-6-17(13-18(19)22-20)21(25)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,22,24)
InChIKeyHMRLNXQKADQRFT-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.11
Rot. Bonds3

About 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 17456290) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID17456290
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2N1
InChIInChI=1S/C21H22N2O3/c24-20-14-26-19-7-6-17(13-18(19)22-20)21(25)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,22,24)
InChIKeyHMRLNXQKADQRFT-UHFFFAOYSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-(4-((4-(3,4-Dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl)carbonyl)phenoxy)propyl)acetamide
CID 114904
Azd-9977
CID 118599727
6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 2764458
[(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
4-(3-Carboxypropyl)-8-[[4-(5-phenylpentoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11307317
US10017502, Example 6b
CID 118599769
(4-Methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 722098
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
4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
CID 51354854

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 17456290) is 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2N1.
What is the InChIKey of 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is HMRLNXQKADQRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20-14-26-19-7-6-17(13-18(19)22-20)21(25)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,22,24).
What are the key properties of 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 350.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 17456290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).