8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C22H28N2O — CID 22720677

IUPAC8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(C(C)C)ccc1-c1ccc2c(c1)N1CCNCCC1C2
InChIInChI=1S/C22H28N2O/c1-15(2)16-6-7-20(22(14-16)25-3)17-4-5-18-12-19-8-9-23-10-11-24(19)21(18)13-17/h4-7,13-15,19,23H,8-12H2,1-3H3
InChIKeyKGNLRUKRZIXUFL-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.21
Rot. Bonds3

About 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720677) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720677
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1cc(C(C)C)ccc1-c1ccc2c(c1)N1CCNCCC1C2
InChIInChI=1S/C22H28N2O/c1-15(2)16-6-7-20(22(14-16)25-3)17-4-5-18-12-19-8-9-23-10-11-24(19)21(18)13-17/h4-7,13-15,19,23H,8-12H2,1-3H3
InChIKeyKGNLRUKRZIXUFL-UHFFFAOYSA-N
XLogP4.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720677) is 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is COc1cc(C(C)C)ccc1-c1ccc2c(c1)N1CCNCCC1C2.
What is the InChIKey of 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is KGNLRUKRZIXUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-15(2)16-6-7-20(22(14-16)25-3)17-4-5-18-12-19-8-9-23-10-11-24(19)21(18)13-17/h4-7,13-15,19,23H,8-12H2,1-3H3.
What are the key properties of 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 336.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).