5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C22H25BrFN3O3 — CID 73220464

IUPAC5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCOc1cc(CNC2CCC3NC(=O)NC3C2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C22H25BrFN3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-16(23)21(20)30-12-14-4-2-3-5-17(14)24/h2-5,8-9,15,18-19,25H,6-7,10-12H2,1H3,(H2,26,27,28)
InChIKeyMCZWOYRSWOWTRG-UHFFFAOYSA-N
MW478.36 g/mol
LogP3.87
Rot. Bonds7

About 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 73220464) has the molecular formula C22H25BrFN3O3 and a molecular weight of 478.36 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID73220464
Molecular FormulaC22H25BrFN3O3
Molecular Weight478.36 g/mol
Exact Mass477.11
IUPAC Name5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCOc1cc(CNC2CCC3NC(=O)NC3C2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C22H25BrFN3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-16(23)21(20)30-12-14-4-2-3-5-17(14)24/h2-5,8-9,15,18-19,25H,6-7,10-12H2,1H3,(H2,26,27,28)
InChIKeyMCZWOYRSWOWTRG-UHFFFAOYSA-N
XLogP3.87
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 73220465
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
CID 73362865
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66527723
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215522
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291010

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 73220464) is 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is COc1cc(CNC2CCC3NC(=O)NC3C2)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is MCZWOYRSWOWTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-16(23)21(20)30-12-14-4-2-3-5-17(14)24/h2-5,8-9,15,18-19,25H,6-7,10-12H2,1H3,(H2,26,27,28).
What are the key properties of 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 478.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 73220464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).