[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone

C25H29FN4O3 — CID 129453447

IUPAC[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nccn1C[C@]1(O)CN(C)CCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)C1
InChIInChI=1S/C25H29FN4O3/c1-19-27-9-10-29(19)17-25(32)16-28(2)11-12-30(18-25)24(31)21-6-4-8-23(14-21)33-15-20-5-3-7-22(26)13-20/h3-10,13-14,32H,11-12,15-18H2,1-2H3/t25-/m1/s1
InChIKeyAPVWHGWOBZQWPK-RUZDIDTESA-N
MW452.53 g/mol
LogP2.73
Rot. Bonds6

About [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone

[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 129453447) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID129453447
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nccn1C[C@]1(O)CN(C)CCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)C1
InChIInChI=1S/C25H29FN4O3/c1-19-27-9-10-29(19)17-25(32)16-28(2)11-12-30(18-25)24(31)21-6-4-8-23(14-21)33-15-20-5-3-7-22(26)13-20/h3-10,13-14,32H,11-12,15-18H2,1-2H3/t25-/m1/s1
InChIKeyAPVWHGWOBZQWPK-RUZDIDTESA-N
XLogP2.73
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110151304
[4-[3-[(3-fluorophenyl)methoxy]phenyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 110603565
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 34840464
(3,3-dimethylazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462351
[3-[(3-fluorophenoxy)methyl]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401906
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
[4-[3-(3-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 110150700
1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124975618
(3-fluorophenyl)-[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 132649138
(3,3-difluoroazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462347
[3-[(4-fluorophenyl)methoxy]phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572417

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 129453447) is [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1nccn1C[C@]1(O)CN(C)CCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)C1.
What is the InChIKey of [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is APVWHGWOBZQWPK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-19-27-9-10-29(19)17-25(32)16-28(2)11-12-30(18-25)24(31)21-6-4-8-23(14-21)33-15-20-5-3-7-22(26)13-20/h3-10,13-14,32H,11-12,15-18H2,1-2H3/t25-/m1/s1.
What are the key properties of [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone?
[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 452.53 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 129453447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).