1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one

C21H31N3O3 — CID 11326271

IUPAC1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one
SMILESCOc1cc2c(cc1OC)C1CC(N)C(N3CCCCCC3=O)CN1CC2
InChIInChI=1S/C21H31N3O3/c1-26-19-10-14-7-9-23-13-18(24-8-5-3-4-6-21(24)25)16(22)12-17(23)15(14)11-20(19)27-2/h10-11,16-18H,3-9,12-13,22H2,1-2H3
InChIKeyHNCSYKUUKHXRCJ-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.11
Rot. Bonds3

About 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one

1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one (PubChem CID 11326271) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one.

Molecular Properties

Compound Name1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one
PubChem CID11326271
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one
SMILESCOc1cc2c(cc1OC)C1CC(N)C(N3CCCCCC3=O)CN1CC2
InChIInChI=1S/C21H31N3O3/c1-26-19-10-14-7-9-23-13-18(24-8-5-3-4-6-21(24)25)16(22)12-17(23)15(14)11-20(19)27-2/h10-11,16-18H,3-9,12-13,22H2,1-2H3
InChIKeyHNCSYKUUKHXRCJ-UHFFFAOYSA-N
XLogP2.11
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one?
The IUPAC name of 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one (CID 11326271) is 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one.
What is the SMILES notation for 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one?
The canonical SMILES for 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one is COc1cc2c(cc1OC)C1CC(N)C(N3CCCCCC3=O)CN1CC2.
What is the InChIKey of 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one?
The InChIKey is HNCSYKUUKHXRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-26-19-10-14-7-9-23-13-18(24-8-5-3-4-6-21(24)25)16(22)12-17(23)15(14)11-20(19)27-2/h10-11,16-18H,3-9,12-13,22H2,1-2H3.
What are the key properties of 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one?
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one is sourced from PubChem (CID 11326271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).