7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine

C20H22ClFN2 — CID 57447782

IUPAC7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESFc1ccc(C2CCCN2c2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C20H22ClFN2/c21-18-8-5-14-9-11-23-12-10-17(14)20(18)24-13-1-2-19(24)15-3-6-16(22)7-4-15/h3-8,19,23H,1-2,9-13H2
InChIKeyCHIGMUGEPXBBAU-UHFFFAOYSA-N
MW344.86 g/mol
LogP4.51
Rot. Bonds2

About 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine

7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 57447782) has the molecular formula C20H22ClFN2 and a molecular weight of 344.86 g/mol. Its IUPAC name is 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID57447782
Molecular FormulaC20H22ClFN2
Molecular Weight344.86 g/mol
Exact Mass344.15
IUPAC Name7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESFc1ccc(C2CCCN2c2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C20H22ClFN2/c21-18-8-5-14-9-11-23-12-10-17(14)20(18)24-13-1-2-19(24)15-3-6-16(22)7-4-15/h3-8,19,23H,1-2,9-13H2
InChIKeyCHIGMUGEPXBBAU-UHFFFAOYSA-N
XLogP4.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 57447782) is 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine is Fc1ccc(C2CCCN2c2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is CHIGMUGEPXBBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2/c21-18-8-5-14-9-11-23-12-10-17(14)20(18)24-13-1-2-19(24)15-3-6-16(22)7-4-15/h3-8,19,23H,1-2,9-13H2.
What are the key properties of 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 344.86 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 57447782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).