N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide

C23H23N3O6 — CID 51134933

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide
SMILESO=C1COc2ccc(C(=O)C3CCN(C(=O)NCc4ccc5c(c4)OCO5)CC3)cc2N1
InChIInChI=1S/C23H23N3O6/c27-21-12-30-18-4-2-16(10-17(18)25-21)22(28)15-5-7-26(8-6-15)23(29)24-11-14-1-3-19-20(9-14)32-13-31-19/h1-4,9-10,15H,5-8,11-13H2,(H,24,29)(H,25,27)
InChIKeyBSRGKQQLMXMWMG-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.55
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide (PubChem CID 51134933) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide
PubChem CID51134933
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide
SMILESO=C1COc2ccc(C(=O)C3CCN(C(=O)NCc4ccc5c(c4)OCO5)CC3)cc2N1
InChIInChI=1S/C23H23N3O6/c27-21-12-30-18-4-2-16(10-17(18)25-21)22(28)15-5-7-26(8-6-15)23(29)24-11-14-1-3-19-20(9-14)32-13-31-19/h1-4,9-10,15H,5-8,11-13H2,(H,24,29)(H,25,27)
InChIKeyBSRGKQQLMXMWMG-UHFFFAOYSA-N
XLogP2.55
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 847892
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
6-[1-[(2R)-oxolane-2-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51589221
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
1-[2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]acetyl]piperidine-4-carboxamide
CID 95800732
N-(1,3-benzodioxol-5-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165135
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
6-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960676
6-[1-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51598794
6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960659
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide (CID 51134933) is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide is O=C1COc2ccc(C(=O)C3CCN(C(=O)NCc4ccc5c(c4)OCO5)CC3)cc2N1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide?
The InChIKey is BSRGKQQLMXMWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c27-21-12-30-18-4-2-16(10-17(18)25-21)22(28)15-5-7-26(8-6-15)23(29)24-11-14-1-3-19-20(9-14)32-13-31-19/h1-4,9-10,15H,5-8,11-13H2,(H,24,29)(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide is sourced from PubChem (CID 51134933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).