6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione

C31H28FN5O3 — CID 11692334

IUPAC6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
SMILESO=C1C(Cc2[nH]nc3cc(F)ccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIInChI=1S/C31H28FN5O3/c32-22-13-14-24-26(18-22)33-34-27(24)19-25-30(39)35(16-17-36(31(25)40)23-10-2-1-3-11-23)20-29(38)37-15-7-6-9-21-8-4-5-12-28(21)37/h1-5,8,10-14,16-18,25H,6-7,9,15,19-20H2,(H,33,34)
InChIKeyDZVNNLCYWPVJPN-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.58
Rot. Bonds5

About 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione

6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione (PubChem CID 11692334) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione.

Molecular Properties

Compound Name6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
PubChem CID11692334
Molecular FormulaC31H28FN5O3
Molecular Weight537.60 g/mol
Exact Mass537.22
IUPAC Name6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione
SMILESO=C1C(Cc2[nH]nc3cc(F)ccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21
InChIInChI=1S/C31H28FN5O3/c32-22-13-14-24-26(18-22)33-34-27(24)19-25-30(39)35(16-17-36(31(25)40)23-10-2-1-3-11-23)20-29(38)37-15-7-6-9-21-8-4-5-12-28(21)37/h1-5,8,10-14,16-18,25H,6-7,9,15,19-20H2,(H,33,34)
InChIKeyDZVNNLCYWPVJPN-UHFFFAOYSA-N
XLogP4.58
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione?
The IUPAC name of 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione (CID 11692334) is 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione.
What is the SMILES notation for 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione?
The canonical SMILES for 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione is O=C1C(Cc2[nH]nc3cc(F)ccc23)C(=O)N(c2ccccc2)C=CN1CC(=O)N1CCCCc2ccccc21.
What is the InChIKey of 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione?
The InChIKey is DZVNNLCYWPVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3/c32-22-13-14-24-26(18-22)33-34-27(24)19-25-30(39)35(16-17-36(31(25)40)23-10-2-1-3-11-23)20-29(38)37-15-7-6-9-21-8-4-5-12-28(21)37/h1-5,8,10-14,16-18,25H,6-7,9,15,19-20H2,(H,33,34).
What are the key properties of 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione?
6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione has a molecular weight of 537.60 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-2H-indazol-3-yl)methyl]-1-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-phenyl-1,4-diazepine-5,7-dione is sourced from PubChem (CID 11692334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).