N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide

C22H23N3O6 — CID 46953253

IUPACN-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccco1)C(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C22H23N3O6/c1-13(23-21(28)18-3-2-10-30-18)22(29)25-8-6-14(7-9-25)20(27)15-4-5-17-16(11-15)24-19(26)12-31-17/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,23,28)(H,24,26)
InChIKeyIMOAGBOOYWJWLU-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.85
Rot. Bonds5

About N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide

N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide (PubChem CID 46953253) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide
PubChem CID46953253
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccco1)C(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C22H23N3O6/c1-13(23-21(28)18-3-2-10-30-18)22(29)25-8-6-14(7-9-25)20(27)15-4-5-17-16(11-15)24-19(26)12-31-17/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,23,28)(H,24,26)
InChIKeyIMOAGBOOYWJWLU-UHFFFAOYSA-N
XLogP1.85
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide (CID 46953253) is N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide is CC(NC(=O)c1ccco1)C(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide?
The InChIKey is IMOAGBOOYWJWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-13(23-21(28)18-3-2-10-30-18)22(29)25-8-6-14(7-9-25)20(27)15-4-5-17-16(11-15)24-19(26)12-31-17/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,23,28)(H,24,26).
What are the key properties of N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide?
N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46953253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).