8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride

C30H36Cl2FN3O — CID 69199666

IUPAC8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride
SMILESCl.Cl.Fc1ccc2c(c1)COc1ccccc1N2CC1CCCN1CCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C30H34FN3O.2ClH/c31-25-11-14-28-24(20-25)22-35-30-8-2-1-7-29(30)34(28)21-27-6-5-18-33(27)19-15-23-9-12-26(13-10-23)32-16-3-4-17-32;;/h1-2,7-14,20,27H,3-6,15-19,21-22H2;2*1H
InChIKeyGPQVLORYOOGUND-UHFFFAOYSA-N
MW544.54 g/mol
LogP7.01
Rot. Bonds6

About 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride

8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride (PubChem CID 69199666) has the molecular formula C30H36Cl2FN3O and a molecular weight of 544.54 g/mol. Its IUPAC name is 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride.

Molecular Properties

Compound Name8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride
PubChem CID69199666
Molecular FormulaC30H36Cl2FN3O
Molecular Weight544.54 g/mol
Exact Mass543.22
IUPAC Name8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride
SMILESCl.Cl.Fc1ccc2c(c1)COc1ccccc1N2CC1CCCN1CCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C30H34FN3O.2ClH/c31-25-11-14-28-24(20-25)22-35-30-8-2-1-7-29(30)34(28)21-27-6-5-18-33(27)19-15-23-9-12-26(13-10-23)32-16-3-4-17-32;;/h1-2,7-14,20,27H,3-6,15-19,21-22H2;2*1H
InChIKeyGPQVLORYOOGUND-UHFFFAOYSA-N
XLogP7.01
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride?
The IUPAC name of 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride (CID 69199666) is 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride.
What is the SMILES notation for 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride?
The canonical SMILES for 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride is Cl.Cl.Fc1ccc2c(c1)COc1ccccc1N2CC1CCCN1CCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride?
The InChIKey is GPQVLORYOOGUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O.2ClH/c31-25-11-14-28-24(20-25)22-35-30-8-2-1-7-29(30)34(28)21-27-6-5-18-33(27)19-15-23-9-12-26(13-10-23)32-16-3-4-17-32;;/h1-2,7-14,20,27H,3-6,15-19,21-22H2;2*1H.
What are the key properties of 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride?
8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride has a molecular weight of 544.54 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-11-[[1-[2-(4-pyrrolidin-1-ylphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine;dihydrochloride is sourced from PubChem (CID 69199666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).