[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone

C22H20ClFN6O2 — CID 129179387

IUPAC[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
SMILES[H]/N=C\C=N/Nc1cccc(F)c1C(=O)N1CC2CN(c3nc4cc(Cl)ccc4o3)CC2C1
InChIInChI=1S/C22H20ClFN6O2/c23-15-4-5-19-18(8-15)27-22(32-19)30-11-13-9-29(10-14(13)12-30)21(31)20-16(24)2-1-3-17(20)28-26-7-6-25/h1-8,13-14,25,28H,9-12H2/b25-6-,26-7-
InChIKeyMGKCWRGXCODTJB-UMULFPGASA-N
MW454.89 g/mol
LogP3.88
Rot. Bonds5

About [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone

[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone (PubChem CID 129179387) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone.

Molecular Properties

Compound Name[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
PubChem CID129179387
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
SMILES[H]/N=C\C=N/Nc1cccc(F)c1C(=O)N1CC2CN(c3nc4cc(Cl)ccc4o3)CC2C1
InChIInChI=1S/C22H20ClFN6O2/c23-15-4-5-19-18(8-15)27-22(32-19)30-11-13-9-29(10-14(13)12-30)21(31)20-16(24)2-1-3-17(20)28-26-7-6-25/h1-8,13-14,25,28H,9-12H2/b25-6-,26-7-
InChIKeyMGKCWRGXCODTJB-UMULFPGASA-N
XLogP3.88
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.88
H-Bond Donors ≤ 52
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'}

Analyze [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone with MolForge

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Related Compounds

[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 89487805
[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 145012495
[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 172934793
[2-(6-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 129179536
[2-(5-fluoro-4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[2-(2-iminoethylidene)hydrazinyl]-4-methoxyphenyl]methanone
CID 163426922
[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone
CID 89487882
[2-(4,6-dimethyl(213C,1,3-15N2)pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 130416230
[8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 77283300
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
1-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163349240
4-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperazine-1-carboxamide
CID 71520912
methyl (E)-4-[[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methylamino]-4-oxobut-2-enoate
CID 146099516

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone?
The IUPAC name of [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone (CID 129179387) is [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone.
What is the SMILES notation for [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone?
The canonical SMILES for [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone is [H]/N=C\C=N/Nc1cccc(F)c1C(=O)N1CC2CN(c3nc4cc(Cl)ccc4o3)CC2C1.
What is the InChIKey of [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone?
The InChIKey is MGKCWRGXCODTJB-UMULFPGASA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c23-15-4-5-19-18(8-15)27-22(32-19)30-11-13-9-29(10-14(13)12-30)21(31)20-16(24)2-1-3-17(20)28-26-7-6-25/h1-8,13-14,25,28H,9-12H2/b25-6-,26-7-.
What are the key properties of [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone?
[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone has a molecular weight of 454.89 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone is sourced from PubChem (CID 129179387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).