[1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone

C34H30N2O2 — CID 42741140

About [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone

[1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone (PubChem CID 42741140) has the molecular formula C34H30N2O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
• PubChem CID: 42741140
• Molecular Formula: C34H30N2O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.23
• IUPAC Name: [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
• SMILES: O=C(c1ccc(-c2ccccc2)cc1)N1CCCn2cccc2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C34H30N2O2/c37-34(29-19-17-28(18-20-29)27-12-5-2-6-13-27)36-23-9-22-35-21-8-16-32(35)33(36)30-14-7-15-31(24-30)38-25-26-10-3-1-4-11-26/h1-8,10-21,24,33H,9,22-23,25H2
• InChIKey: RXAZFBMCTRWRAL-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone?

The IUPAC name of [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone (CID 42741140) is [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone.

What is the SMILES notation for [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone?

The canonical SMILES for [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCCn2cccc2C1c1cccc(OCc2ccccc2)c1.

What is the InChIKey of [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone?

The InChIKey is RXAZFBMCTRWRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O2/c37-34(29-19-17-28(18-20-29)27-12-5-2-6-13-27)36-23-9-22-35-21-8-16-32(35)33(36)30-14-7-15-31(24-30)38-25-26-10-3-1-4-11-26/h1-8,10-21,24,33H,9,22-23,25H2.

What are the key properties of [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone?

[1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone has a molecular weight of 498.63 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 42741140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).