[5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate

C26H20N4O2 — CID 159035028

IUPAC[5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate
SMILES[C-]#[N+]c1ccc(N2CCC3=C(C(C)=NC3)c3ccc(-c4ccc(OC=O)nc4)cc32)cc1
InChIInChI=1S/C26H20N4O2/c1-17-26-20(15-28-17)11-12-30(22-7-5-21(27-2)6-8-22)24-13-18(3-9-23(24)26)19-4-10-25(29-14-19)32-16-31/h3-10,13-14,16H,11-12,15H2,1H3
InChIKeyGXXGVXGCEVDFMA-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.60
Rot. Bonds4

About [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate

[5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate (PubChem CID 159035028) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate.

Molecular Properties

Compound Name[5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate
PubChem CID159035028
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name[5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate
SMILES[C-]#[N+]c1ccc(N2CCC3=C(C(C)=NC3)c3ccc(-c4ccc(OC=O)nc4)cc32)cc1
InChIInChI=1S/C26H20N4O2/c1-17-26-20(15-28-17)11-12-30(22-7-5-21(27-2)6-8-22)24-13-18(3-9-23(24)26)19-4-10-25(29-14-19)32-16-31/h3-10,13-14,16H,11-12,15H2,1H3
InChIKeyGXXGVXGCEVDFMA-UHFFFAOYSA-N
XLogP5.60
TPSA59.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate?
The IUPAC name of [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate (CID 159035028) is [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate.
What is the SMILES notation for [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate?
The canonical SMILES for [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate is [C-]#[N+]c1ccc(N2CCC3=C(C(C)=NC3)c3ccc(-c4ccc(OC=O)nc4)cc32)cc1.
What is the InChIKey of [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate?
The InChIKey is GXXGVXGCEVDFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-17-26-20(15-28-17)11-12-30(22-7-5-21(27-2)6-8-22)24-13-18(3-9-23(24)26)19-4-10-25(29-14-19)32-16-31/h3-10,13-14,16H,11-12,15H2,1H3.
What are the key properties of [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate?
[5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate has a molecular weight of 420.47 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate is sourced from PubChem (CID 159035028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).