(4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide

C20H18FN3O5 — CID 26416744

IUPAC(4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1cc([C@H]2ON=C(C(=O)N/N=C\c3cccc(F)c3)[C@H]2C)cc2c1OCO2
InChIInChI=1S/C20H18FN3O5/c1-11-17(20(25)23-22-9-12-4-3-5-14(21)6-12)24-29-18(11)13-7-15(26-2)19-16(8-13)27-10-28-19/h3-9,11,18H,10H2,1-2H3,(H,23,25)/b22-9-/t11-,18+/m1/s1
InChIKeyFKAOOHCPBVJUHX-ZANOWTKSSA-N
MW399.38 g/mol
LogP2.78
Rot. Bonds5

About (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide

(4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 26416744) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID26416744
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name(4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1cc([C@H]2ON=C(C(=O)N/N=C\c3cccc(F)c3)[C@H]2C)cc2c1OCO2
InChIInChI=1S/C20H18FN3O5/c1-11-17(20(25)23-22-9-12-4-3-5-14(21)6-12)24-29-18(11)13-7-15(26-2)19-16(8-13)27-10-28-19/h3-9,11,18H,10H2,1-2H3,(H,23,25)/b22-9-/t11-,18+/m1/s1
InChIKeyFKAOOHCPBVJUHX-ZANOWTKSSA-N
XLogP2.78
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 26415480
4-hydroxy-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9072987
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
N-[(3-fluorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693745
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9060259
(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 26416801
N-cyclopropyl-N'-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 9352723
3-(3,4-dimethoxyphenyl)-N-[(3-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2046118
2-(4-ethylphenyl)-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazole-4-carboxamide
CID 8871648
4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126075233
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 26416744) is (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide is COc1cc([C@H]2ON=C(C(=O)N/N=C\c3cccc(F)c3)[C@H]2C)cc2c1OCO2.
What is the InChIKey of (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is FKAOOHCPBVJUHX-ZANOWTKSSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-11-17(20(25)23-22-9-12-4-3-5-14(21)6-12)24-29-18(11)13-7-15(26-2)19-16(8-13)27-10-28-19/h3-9,11,18H,10H2,1-2H3,(H,23,25)/b22-9-/t11-,18+/m1/s1.
What are the key properties of (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
(4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 399.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 26416744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).