1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one

C27H34FN5O2 — CID 167583471

IUPAC1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one
SMILESCOc1nc2cc(N3CCN(C4CN(C)C4)CC3)c(F)cc2n1C(=O)CCCCc1ccccc1
InChIInChI=1S/C27H34FN5O2/c1-30-18-21(19-30)31-12-14-32(15-13-31)24-17-23-25(16-22(24)28)33(27(29-23)35-2)26(34)11-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,16-17,21H,6-7,10-15,18-19H2,1-2H3
InChIKeyHMHFDBNYHMTVIW-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.67
Rot. Bonds8

About 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one

1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one (PubChem CID 167583471) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one
PubChem CID167583471
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one
SMILESCOc1nc2cc(N3CCN(C4CN(C)C4)CC3)c(F)cc2n1C(=O)CCCCc1ccccc1
InChIInChI=1S/C27H34FN5O2/c1-30-18-21(19-30)31-12-14-32(15-13-31)24-17-23-25(16-22(24)28)33(27(29-23)35-2)26(34)11-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,16-17,21H,6-7,10-15,18-19H2,1-2H3
InChIKeyHMHFDBNYHMTVIW-UHFFFAOYSA-N
XLogP3.67
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-fluoro-2-methoxy-6-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one;1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one
CID 167631148
1-(2-methoxy-5-morpholin-4-ylbenzimidazol-1-yl)-5-phenylpentan-1-one
CID 167571586
1-(2-methoxy-5-morpholin-4-ylbenzimidazol-1-yl)-6-phenylhexan-1-one
CID 167578699
1-(2-methoxy-5-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one;1-(2-methoxy-6-pyridin-3-ylbenzimidazol-1-yl)-4-phenylbutan-1-one
CID 167590120
1-(2-methoxyphenyl)-4-[1-(3-phenylpropyl)piperidin-4-yl]piperazine;oxalic acid
CID 17369301
2-methoxy-5-(1-methylpiperidin-4-yl)-1-(3-phenylpropyl)benzimidazole
CID 175756639
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide
CID 15751503
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
CID 121153497
4-phenyl-1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]butan-1-one
CID 133371959
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one (CID 167583471) is 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one is COc1nc2cc(N3CCN(C4CN(C)C4)CC3)c(F)cc2n1C(=O)CCCCc1ccccc1.
What is the InChIKey of 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one?
The InChIKey is HMHFDBNYHMTVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-30-18-21(19-30)31-12-14-32(15-13-31)24-17-23-25(16-22(24)28)33(27(29-23)35-2)26(34)11-7-6-10-20-8-4-3-5-9-20/h3-5,8-9,16-17,21H,6-7,10-15,18-19H2,1-2H3.
What are the key properties of 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one?
1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one has a molecular weight of 479.60 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-2-methoxy-5-[4-(1-methylazetidin-3-yl)piperazin-1-yl]benzimidazol-1-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 167583471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).