(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C27H25FN2O — CID 93231928

IUPAC(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccccc1CN1CCCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H25FN2O/c28-25-14-5-4-9-22(25)20-30-18-8-17-29-16-7-15-26(29)27(30)21-10-6-13-24(19-21)31-23-11-2-1-3-12-23/h1-7,9-16,19,27H,8,17-18,20H2/t27-/m0/s1
InChIKeyMGFNYZYIQZJUOE-MHZLTWQESA-N
MW412.51 g/mol
LogP6.41
Rot. Bonds5

About (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93231928) has the molecular formula C27H25FN2O and a molecular weight of 412.51 g/mol. Its IUPAC name is (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93231928
Molecular FormulaC27H25FN2O
Molecular Weight412.51 g/mol
Exact Mass412.20
IUPAC Name(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1ccccc1CN1CCCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H25FN2O/c28-25-14-5-4-9-22(25)20-30-18-8-17-29-16-7-15-26(29)27(30)21-10-6-13-24(19-21)31-23-11-2-1-3-12-23/h1-7,9-16,19,27H,8,17-18,20H2/t27-/m0/s1
InChIKeyMGFNYZYIQZJUOE-MHZLTWQESA-N
XLogP6.41
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluorophenyl)-2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032712
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032578
(1S)-2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231919
2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036794
1-(2-fluorophenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032547
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855
(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232343
(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323175
(1S)-2-[(3-nitrophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231914
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
2-[[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93323533
2-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 46036973

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93231928) is (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Fc1ccccc1CN1CCCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is MGFNYZYIQZJUOE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25FN2O/c28-25-14-5-4-9-22(25)20-30-18-8-17-29-16-7-15-26(29)27(30)21-10-6-13-24(19-21)31-23-11-2-1-3-12-23/h1-7,9-16,19,27H,8,17-18,20H2/t27-/m0/s1.
What are the key properties of (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 412.51 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93231928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).