9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C19H22N2 — CID 22720820

IUPAC9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESc1ccc(Cc2ccc3c(c2)CC2CCNCCN32)cc1
InChIInChI=1S/C19H22N2/c1-2-4-15(5-3-1)12-16-6-7-19-17(13-16)14-18-8-9-20-10-11-21(18)19/h1-7,13,18,20H,8-12,14H2
InChIKeyRIBQGXFCOHFSHO-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.00
Rot. Bonds2

About 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720820) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720820
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESc1ccc(Cc2ccc3c(c2)CC2CCNCCN32)cc1
InChIInChI=1S/C19H22N2/c1-2-4-15(5-3-1)12-16-6-7-19-17(13-16)14-18-8-9-20-10-11-21(18)19/h1-7,13,18,20H,8-12,14H2
InChIKeyRIBQGXFCOHFSHO-UHFFFAOYSA-N
XLogP3.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720820) is 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is c1ccc(Cc2ccc3c(c2)CC2CCNCCN32)cc1.
What is the InChIKey of 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is RIBQGXFCOHFSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-2-4-15(5-3-1)12-16-6-7-19-17(13-16)14-18-8-9-20-10-11-21(18)19/h1-7,13,18,20H,8-12,14H2.
What are the key properties of 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 278.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).