2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C23H23F3N2O — CID 46036890

IUPAC2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccccc1CN1CCCn2cccc2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O/c1-29-21-11-3-2-7-18(21)16-28-14-6-13-27-12-5-10-20(27)22(28)17-8-4-9-19(15-17)23(24,25)26/h2-5,7-12,15,22H,6,13-14,16H2,1H3
InChIKeyKDSFDDHNVNZUQW-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.51
Rot. Bonds4

About 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46036890) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46036890
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccccc1CN1CCCn2cccc2C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O/c1-29-21-11-3-2-7-18(21)16-28-14-6-13-27-12-5-10-20(27)22(28)17-8-4-9-19(15-17)23(24,25)26/h2-5,7-12,15,22H,6,13-14,16H2,1H3
InChIKeyKDSFDDHNVNZUQW-UHFFFAOYSA-N
XLogP5.51
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93323533
(1R)-2-[(2,3-dimethoxyphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231463
2-methoxy-6-[[(1R)-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231483
(1S)-1-(3-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232304
2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 42845586
2-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032778
2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 46036949
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231955
(1R)-2-(thiophen-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323527
2-[(2,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032457
1-(3,5-dimethoxyphenyl)-2-[(2-ethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032379
1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032342

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46036890) is 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccccc1CN1CCCn2cccc2C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is KDSFDDHNVNZUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-29-21-11-3-2-7-18(21)16-28-14-6-13-27-12-5-10-20(27)22(28)17-8-4-9-19(15-17)23(24,25)26/h2-5,7-12,15,22H,6,13-14,16H2,1H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 400.44 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46036890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).