[5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone

C23H21ClFIN6O2 — CID 138737968

IUPAC[5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone
SMILES[H]/N=C/C12CCC1(COc1ccc(F)cn1)N(C(=O)c1cc(Cl)ccc1-n1ccnn1)C2CCI
InChIInChI=1S/C23H21ClFIN6O2/c24-15-1-3-18(31-10-9-29-30-31)17(11-15)21(33)32-19(5-8-26)22(13-27)6-7-23(22,32)14-34-20-4-2-16(25)12-28-20/h1-4,9-13,19,27H,5-8,14H2/b27-13+
InChIKeyUPGGCYHWCWEYIW-UVHMKAGCSA-N
MW594.82 g/mol
LogP4.35
Rot. Bonds8

About [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone

[5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone (PubChem CID 138737968) has the molecular formula C23H21ClFIN6O2 and a molecular weight of 594.82 g/mol. Its IUPAC name is [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone
PubChem CID138737968
Molecular FormulaC23H21ClFIN6O2
Molecular Weight594.82 g/mol
Exact Mass594.04
IUPAC Name[5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone
SMILES[H]/N=C/C12CCC1(COc1ccc(F)cn1)N(C(=O)c1cc(Cl)ccc1-n1ccnn1)C2CCI
InChIInChI=1S/C23H21ClFIN6O2/c24-15-1-3-18(31-10-9-29-30-31)17(11-15)21(33)32-19(5-8-26)22(13-27)6-7-23(22,32)14-34-20-4-2-16(25)12-28-20/h1-4,9-13,19,27H,5-8,14H2/b27-13+
InChIKeyUPGGCYHWCWEYIW-UVHMKAGCSA-N
XLogP4.35
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone
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5-chloro-2-(triazol-1-yl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide
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5-fluoro-2-iodo-3-(triazol-1-yl)benzoyl chloride
CID 155046785
[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 25125173
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 144913712
1-(2,5-difluorophenyl)triazole
CID 169324324
cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 167795181
(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118287571
4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methylpyrimidine
CID 152539675
5-chloro-2-fluoro-4-[(5-fluoro-2-pyridinyl)oxymethyl]benzoic acid
CID 172564528
4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one
CID 136947813
[(1S)-4-[(dimethyl-λ3-iodanyl)methyl]-1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.2.0]heptan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 145260083

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone?
The IUPAC name of [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone (CID 138737968) is [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone.
What is the SMILES notation for [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone?
The canonical SMILES for [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone is [H]/N=C/C12CCC1(COc1ccc(F)cn1)N(C(=O)c1cc(Cl)ccc1-n1ccnn1)C2CCI.
What is the InChIKey of [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone?
The InChIKey is UPGGCYHWCWEYIW-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H21ClFIN6O2/c24-15-1-3-18(31-10-9-29-30-31)17(11-15)21(33)32-19(5-8-26)22(13-27)6-7-23(22,32)14-34-20-4-2-16(25)12-28-20/h1-4,9-13,19,27H,5-8,14H2/b27-13+.
What are the key properties of [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone?
[5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone has a molecular weight of 594.82 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone is sourced from PubChem (CID 138737968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).