1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one

C20H21NO2 — CID 154098564

IUPAC1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one
SMILESCN(C)CCCC12OC(C(=O)c3ccccc31)c1ccccc12
InChIInChI=1S/C20H21NO2/c1-21(2)13-7-12-20-16-10-5-3-8-14(16)18(22)19(23-20)15-9-4-6-11-17(15)20/h3-6,8-11,19H,7,12-13H2,1-2H3
InChIKeyBWZBNRJABAOISE-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.54
Rot. Bonds4

About 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one

1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one (PubChem CID 154098564) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one
PubChem CID154098564
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one
SMILESCN(C)CCCC12OC(C(=O)c3ccccc31)c1ccccc12
InChIInChI=1S/C20H21NO2/c1-21(2)13-7-12-20-16-10-5-3-8-14(16)18(22)19(23-20)15-9-4-6-11-17(15)20/h3-6,8-11,19H,7,12-13H2,1-2H3
InChIKeyBWZBNRJABAOISE-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one (CID 154098564) is 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one is CN(C)CCCC12OC(C(=O)c3ccccc31)c1ccccc12.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one?
The InChIKey is BWZBNRJABAOISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-21(2)13-7-12-20-16-10-5-3-8-14(16)18(22)19(23-20)15-9-4-6-11-17(15)20/h3-6,8-11,19H,7,12-13H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one?
1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one has a molecular weight of 307.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one is sourced from PubChem (CID 154098564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).