2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol

C22H23N3O4 — CID 42845720

About 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol

2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol (PubChem CID 42845720) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol.

Molecular Properties

• Compound Name: 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
• PubChem CID: 42845720
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
• SMILES: COc1ccc(C2c3cccn3CCCN2Cc2cccc([N+](=O)[O-])c2)cc1O
• InChI: InChI=1S/C22H23N3O4/c1-29-21-9-8-17(14-20(21)26)22-19-7-3-10-23(19)11-4-12-24(22)15-16-5-2-6-18(13-16)25(27)28/h2-3,5-10,13-14,22,26H,4,11-12,15H2,1H3
• InChIKey: GGSQOSHWLCMZKY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 80.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?

The IUPAC name of 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol (CID 42845720) is 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol.

What is the SMILES notation for 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?

The canonical SMILES for 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol is COc1ccc(C2c3cccn3CCCN2Cc2cccc([N+](=O)[O-])c2)cc1O.

What is the InChIKey of 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?

The InChIKey is GGSQOSHWLCMZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-29-21-9-8-17(14-20(21)26)22-19-7-3-10-23(19)11-4-12-24(22)15-16-5-2-6-18(13-16)25(27)28/h2-3,5-10,13-14,22,26H,4,11-12,15H2,1H3.

What are the key properties of 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?

2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol has a molecular weight of 393.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol is sourced from PubChem (CID 42845720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).