4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride

C28H34Cl2FN3O — CID 69199455

IUPAC4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride
SMILESCN(C)c1ccc(CCN2CCC[C@@H]2CN2c3ccccc3OCc3c(F)cccc32)cc1.Cl.Cl
InChIInChI=1S/C28H32FN3O.2ClH/c1-30(2)22-14-12-21(13-15-22)16-18-31-17-6-7-23(31)19-32-26-10-5-8-25(29)24(26)20-33-28-11-4-3-9-27(28)32;;/h3-5,8-15,23H,6-7,16-20H2,1-2H3;2*1H/t23-;;/m1../s1
InChIKeyBPFAMTSMARXPQG-MQWQBNKOSA-N
MW518.50 g/mol
LogP6.47
Rot. Bonds6

About 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride

4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride (PubChem CID 69199455) has the molecular formula C28H34Cl2FN3O and a molecular weight of 518.50 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride
PubChem CID69199455
Molecular FormulaC28H34Cl2FN3O
Molecular Weight518.50 g/mol
Exact Mass517.21
IUPAC Name4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride
SMILESCN(C)c1ccc(CCN2CCC[C@@H]2CN2c3ccccc3OCc3c(F)cccc32)cc1.Cl.Cl
InChIInChI=1S/C28H32FN3O.2ClH/c1-30(2)22-14-12-21(13-15-22)16-18-31-17-6-7-23(31)19-32-26-10-5-8-25(29)24(26)20-33-28-11-4-3-9-27(28)32;;/h3-5,8-15,23H,6-7,16-20H2,1-2H3;2*1H/t23-;;/m1../s1
InChIKeyBPFAMTSMARXPQG-MQWQBNKOSA-N
XLogP6.47
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 56.47
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 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride?
The IUPAC name of 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride (CID 69199455) is 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride.
What is the SMILES notation for 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride?
The canonical SMILES for 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride is CN(C)c1ccc(CCN2CCC[C@@H]2CN2c3ccccc3OCc3c(F)cccc32)cc1.Cl.Cl.
What is the InChIKey of 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride?
The InChIKey is BPFAMTSMARXPQG-MQWQBNKOSA-N. The full InChI is InChI=1S/C28H32FN3O.2ClH/c1-30(2)22-14-12-21(13-15-22)16-18-31-17-6-7-23(31)19-32-26-10-5-8-25(29)24(26)20-33-28-11-4-3-9-27(28)32;;/h3-5,8-15,23H,6-7,16-20H2,1-2H3;2*1H/t23-;;/m1../s1.
What are the key properties of 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride?
4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride has a molecular weight of 518.50 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(7-fluoro-6H-benzo[c][1,5]benzoxazepin-11-yl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylaniline;dihydrochloride is sourced from PubChem (CID 69199455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).