(5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

C21H26N2O — CID 134137640

IUPAC(5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESCOc1cc2c(cc1Cc1ccccc1)CC[C@@H]1CNCCCN21
InChIInChI=1S/C21H26N2O/c1-24-21-14-20-17(8-9-19-15-22-10-5-11-23(19)20)13-18(21)12-16-6-3-2-4-7-16/h2-4,6-7,13-14,19,22H,5,8-12,15H2,1H3/t19-/m1/s1
InChIKeyJBGWELFZOGOSPC-LJQANCHMSA-N
MW322.45 g/mol
LogP3.40
Rot. Bonds3

About (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline

(5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (PubChem CID 134137640) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.

Molecular Properties

Compound Name(5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
PubChem CID134137640
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline
SMILESCOc1cc2c(cc1Cc1ccccc1)CC[C@@H]1CNCCCN21
InChIInChI=1S/C21H26N2O/c1-24-21-14-20-17(8-9-19-15-22-10-5-11-23(19)20)13-18(21)12-16-6-3-2-4-7-16/h2-4,6-7,13-14,19,22H,5,8-12,15H2,1H3/t19-/m1/s1
InChIKeyJBGWELFZOGOSPC-LJQANCHMSA-N
XLogP3.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The IUPAC name of (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline (CID 134137640) is (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline.
What is the SMILES notation for (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The canonical SMILES for (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is COc1cc2c(cc1Cc1ccccc1)CC[C@@H]1CNCCCN21.
What is the InChIKey of (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
The InChIKey is JBGWELFZOGOSPC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O/c1-24-21-14-20-17(8-9-19-15-22-10-5-11-23(19)20)13-18(21)12-16-6-3-2-4-7-16/h2-4,6-7,13-14,19,22H,5,8-12,15H2,1H3/t19-/m1/s1.
What are the key properties of (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline?
(5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline has a molecular weight of 322.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-9-benzyl-10-methoxy-1,2,3,4,5,5a,6,7-octahydro-[1,4]diazepino[1,2-a]quinoline is sourced from PubChem (CID 134137640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).