N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide

C17H14N4O6 — CID 124548665

IUPACN-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide
SMILESCOc1cccc(N2C(=O)NC(=O)[C@H](/C=N\NC(=O)c3ccco3)C2=O)c1
InChIInChI=1S/C17H14N4O6/c1-26-11-5-2-4-10(8-11)21-16(24)12(14(22)19-17(21)25)9-18-20-15(23)13-6-3-7-27-13/h2-9,12H,1H3,(H,20,23)(H,19,22,25)/b18-9-/t12-/m0/s1
InChIKeyKHVHSCFEGFKIMQ-PGQWVYTBSA-N
MW370.32 g/mol
LogP0.90
Rot. Bonds5

About N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide

N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide (PubChem CID 124548665) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide
PubChem CID124548665
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC NameN-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide
SMILESCOc1cccc(N2C(=O)NC(=O)[C@H](/C=N\NC(=O)c3ccco3)C2=O)c1
InChIInChI=1S/C17H14N4O6/c1-26-11-5-2-4-10(8-11)21-16(24)12(14(22)19-17(21)25)9-18-20-15(23)13-6-3-7-27-13/h2-9,12H,1H3,(H,20,23)(H,19,22,25)/b18-9-/t12-/m0/s1
InChIKeyKHVHSCFEGFKIMQ-PGQWVYTBSA-N
XLogP0.90
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide?
The IUPAC name of N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide (CID 124548665) is N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide.
What is the SMILES notation for N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide?
The canonical SMILES for N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide is COc1cccc(N2C(=O)NC(=O)[C@H](/C=N\NC(=O)c3ccco3)C2=O)c1.
What is the InChIKey of N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide?
The InChIKey is KHVHSCFEGFKIMQ-PGQWVYTBSA-N. The full InChI is InChI=1S/C17H14N4O6/c1-26-11-5-2-4-10(8-11)21-16(24)12(14(22)19-17(21)25)9-18-20-15(23)13-6-3-7-27-13/h2-9,12H,1H3,(H,20,23)(H,19,22,25)/b18-9-/t12-/m0/s1.
What are the key properties of N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide?
N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 370.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 124548665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).