(E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one

C30H28N2O2 — CID 42742126

About (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one

(E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one (PubChem CID 42742126) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one
• PubChem CID: 42742126
• Molecular Formula: C30H28N2O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.22
• IUPAC Name: (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C30H28N2O2/c33-29(19-14-24-9-3-1-4-10-24)32-22-8-21-31-20-7-13-28(31)30(32)26-15-17-27(18-16-26)34-23-25-11-5-2-6-12-25/h1-7,9-20,30H,8,21-23H2/b19-14+
• InChIKey: XDHNXOJVSBLYBB-XMHGGMMESA-N
• XLogP: 6.10
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one (CID 42742126) is (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCCn2cccc2C1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one?

The InChIKey is XDHNXOJVSBLYBB-XMHGGMMESA-N. The full InChI is InChI=1S/C30H28N2O2/c33-29(19-14-24-9-3-1-4-10-24)32-22-8-21-31-20-7-13-28(31)30(32)26-15-17-27(18-16-26)34-23-25-11-5-2-6-12-25/h1-7,9-20,30H,8,21-23H2/b19-14+.

What are the key properties of (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one?

(E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one has a molecular weight of 448.57 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 42742126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).