N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C21H22N4O3 — CID 9394597

IUPACN-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N/N=C\c2ccc([C@@H]3C[C@H]3C)o2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O3/c1-12(2)25-21(27)16-7-5-4-6-15(16)19(24-25)20(26)23-22-11-14-8-9-18(28-14)17-10-13(17)3/h4-9,11-13,17H,10H2,1-3H3,(H,23,26)/b22-11-/t13-,17-/m1/s1
InChIKeyFQFYDWNEADZKKU-WUIZIMAHSA-N
MW378.43 g/mol
LogP3.46
Rot. Bonds5

About N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 9394597) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID9394597
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N/N=C\c2ccc([C@@H]3C[C@H]3C)o2)c2ccccc2c1=O
InChIInChI=1S/C21H22N4O3/c1-12(2)25-21(27)16-7-5-4-6-15(16)19(24-25)20(26)23-22-11-14-8-9-18(28-14)17-10-13(17)3/h4-9,11-13,17H,10H2,1-3H3,(H,23,26)/b22-11-/t13-,17-/m1/s1
InChIKeyFQFYDWNEADZKKU-WUIZIMAHSA-N
XLogP3.46
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-3-propan-2-yl-N-[(Z)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide
CID 9464908
4-oxo-3-propan-2-yl-N-[(Z)-pyridin-2-ylmethylideneamino]phthalazine-1-carboxamide
CID 9464783
N-[(Z)-(3-chlorophenyl)methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464884
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464915
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464971
4-hydroxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391276
4-fluoro-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9390659
4-amino-3,5,6-trichloro-N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 9395129
4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 95191216
tert-butyl N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamate
CID 9391101
3-methoxy-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9396622
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 9394597) is N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)N/N=C\c2ccc([C@@H]3C[C@H]3C)o2)c2ccccc2c1=O.
What is the InChIKey of N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is FQFYDWNEADZKKU-WUIZIMAHSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12(2)25-21(27)16-7-5-4-6-15(16)19(24-25)20(26)23-22-11-14-8-9-18(28-14)17-10-13(17)3/h4-9,11-13,17H,10H2,1-3H3,(H,23,26)/b22-11-/t13-,17-/m1/s1.
What are the key properties of N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 9394597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).