2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine

C15H14ClN5 — CID 104787339

IUPAC2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESClc1nc(N2CCCc3ccccc3C2)c2[nH]cnc2n1
InChIInChI=1S/C15H14ClN5/c16-15-19-13-12(17-9-18-13)14(20-15)21-7-3-6-10-4-1-2-5-11(10)8-21/h1-2,4-5,9H,3,6-8H2,(H,17,18,19,20)
InChIKeySQJWQEMLHWGBID-UHFFFAOYSA-N
MW299.77 g/mol
LogP2.96
Rot. Bonds1

About 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine

2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 104787339) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID104787339
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESClc1nc(N2CCCc3ccccc3C2)c2[nH]cnc2n1
InChIInChI=1S/C15H14ClN5/c16-15-19-13-12(17-9-18-13)14(20-15)21-7-3-6-10-4-1-2-5-11(10)8-21/h1-2,4-5,9H,3,6-8H2,(H,17,18,19,20)
InChIKeySQJWQEMLHWGBID-UHFFFAOYSA-N
XLogP2.96
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine (CID 104787339) is 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine is Clc1nc(N2CCCc3ccccc3C2)c2[nH]cnc2n1.
What is the InChIKey of 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is SQJWQEMLHWGBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c16-15-19-13-12(17-9-18-13)14(20-15)21-7-3-6-10-4-1-2-5-11(10)8-21/h1-2,4-5,9H,3,6-8H2,(H,17,18,19,20).
What are the key properties of 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine?
2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 299.77 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 104787339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).