[7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone

C25H30FN3O4 — CID 18917426

IUPAC[7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCCN2CCCC2)c2cc(F)ccc21
InChIInChI=1S/C25H30FN3O4/c1-18-16-20(29(31)32)8-9-21(18)25(30)28-14-4-6-24(22-17-19(26)7-10-23(22)28)33-15-5-13-27-11-2-3-12-27/h7-10,16-17,24H,2-6,11-15H2,1H3
InChIKeyGTJVAGRXVFXETG-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.03
Rot. Bonds7

About [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone

[7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone (PubChem CID 18917426) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
PubChem CID18917426
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name[7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCCN2CCCC2)c2cc(F)ccc21
InChIInChI=1S/C25H30FN3O4/c1-18-16-20(29(31)32)8-9-21(18)25(30)28-14-4-6-24(22-17-19(26)7-10-23(22)28)33-15-5-13-27-11-2-3-12-27/h7-10,16-17,24H,2-6,11-15H2,1H3
InChIKeyGTJVAGRXVFXETG-UHFFFAOYSA-N
XLogP5.03
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone (CID 18917426) is [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCCN2CCCC2)c2cc(F)ccc21.
What is the InChIKey of [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is GTJVAGRXVFXETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-18-16-20(29(31)32)8-9-21(18)25(30)28-14-4-6-24(22-17-19(26)7-10-23(22)28)33-15-5-13-27-11-2-3-12-27/h7-10,16-17,24H,2-6,11-15H2,1H3.
What are the key properties of [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
[7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 455.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 18917426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).