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

C20H23ClN2 — CID 90656155

IUPAC7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESClc1ccccc1C1CCN(c2ccc3c(c2)CCNCC3)C1
InChIInChI=1S/C20H23ClN2/c21-20-4-2-1-3-19(20)17-9-12-23(14-17)18-6-5-15-7-10-22-11-8-16(15)13-18/h1-6,13,17,22H,7-12,14H2
InChIKeyQYLJQCRJYVHNQO-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.02
Rot. Bonds2

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

7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 90656155) has the molecular formula C20H23ClN2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID90656155
Molecular FormulaC20H23ClN2
Molecular Weight326.87 g/mol
Exact Mass326.15
IUPAC Name7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESClc1ccccc1C1CCN(c2ccc3c(c2)CCNCC3)C1
InChIInChI=1S/C20H23ClN2/c21-20-4-2-1-3-19(20)17-9-12-23(14-17)18-6-5-15-7-10-22-11-8-16(15)13-18/h1-6,13,17,22H,7-12,14H2
InChIKeyQYLJQCRJYVHNQO-UHFFFAOYSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 90656155) is 7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine is Clc1ccccc1C1CCN(c2ccc3c(c2)CCNCC3)C1.
What is the InChIKey of 7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is QYLJQCRJYVHNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2/c21-20-4-2-1-3-19(20)17-9-12-23(14-17)18-6-5-15-7-10-22-11-8-16(15)13-18/h1-6,13,17,22H,7-12,14H2.
What are the key properties of 7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 326.87 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 90656155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).