3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C20H17N7O — CID 169345627

IUPAC3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(=O)N1c2ccccc2CCc2ccc(NC=C(C#N)c3nn[nH]n3)cc21
InChIInChI=1S/C20H17N7O/c1-13(28)27-18-5-3-2-4-14(18)6-7-15-8-9-17(10-19(15)27)22-12-16(11-21)20-23-25-26-24-20/h2-5,8-10,12,22H,6-7H2,1H3,(H,23,24,25,26)
InChIKeyVBVCDAUUYHVBPR-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.96
Rot. Bonds3

About 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345627) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345627
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(=O)N1c2ccccc2CCc2ccc(NC=C(C#N)c3nn[nH]n3)cc21
InChIInChI=1S/C20H17N7O/c1-13(28)27-18-5-3-2-4-14(18)6-7-15-8-9-17(10-19(15)27)22-12-16(11-21)20-23-25-26-24-20/h2-5,8-10,12,22H,6-7H2,1H3,(H,23,24,25,26)
InChIKeyVBVCDAUUYHVBPR-UHFFFAOYSA-N
XLogP2.96
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345627) is 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(=O)N1c2ccccc2CCc2ccc(NC=C(C#N)c3nn[nH]n3)cc21.
What is the InChIKey of 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VBVCDAUUYHVBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-13(28)27-18-5-3-2-4-14(18)6-7-15-8-9-17(10-19(15)27)22-12-16(11-21)20-23-25-26-24-20/h2-5,8-10,12,22H,6-7H2,1H3,(H,23,24,25,26).
What are the key properties of 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 371.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).