(1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one

C20H24N2O2 — CID 100927176

IUPAC(1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one
SMILESCC[C@]12CC[C@H]3N(C)c4ccccc4[C@@]34CCN(C(=O)[C@H]3O[C@H]31)[C@@H]24
InChIInChI=1S/C20H24N2O2/c1-3-19-9-8-14-20(12-6-4-5-7-13(12)21(14)2)10-11-22(18(19)20)17(23)15-16(19)24-15/h4-7,14-16,18H,3,8-11H2,1-2H3/t14-,15+,16-,18+,19+,20+/m1/s1
InChIKeyXBEXJLDOQUEDLH-CNTMNXNISA-N
MW324.42 g/mol
LogP2.31
Rot. Bonds1

About (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one

(1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one (PubChem CID 100927176) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one.

Molecular Properties

Compound Name(1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one
PubChem CID100927176
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one
SMILESCC[C@]12CC[C@H]3N(C)c4ccccc4[C@@]34CCN(C(=O)[C@H]3O[C@H]31)[C@@H]24
InChIInChI=1S/C20H24N2O2/c1-3-19-9-8-14-20(12-6-4-5-7-13(12)21(14)2)10-11-22(18(19)20)17(23)15-16(19)24-15/h4-7,14-16,18H,3,8-11H2,1-2H3/t14-,15+,16-,18+,19+,20+/m1/s1
InChIKeyXBEXJLDOQUEDLH-CNTMNXNISA-N
XLogP2.31
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one?
The IUPAC name of (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one (CID 100927176) is (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one.
What is the SMILES notation for (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one?
The canonical SMILES for (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one is CC[C@]12CC[C@H]3N(C)c4ccccc4[C@@]34CCN(C(=O)[C@H]3O[C@H]31)[C@@H]24.
What is the InChIKey of (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one?
The InChIKey is XBEXJLDOQUEDLH-CNTMNXNISA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-19-9-8-14-20(12-6-4-5-7-13(12)21(14)2)10-11-22(18(19)20)17(23)15-16(19)24-15/h4-7,14-16,18H,3,8-11H2,1-2H3/t14-,15+,16-,18+,19+,20+/m1/s1.
What are the key properties of (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one?
(1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one has a molecular weight of 324.42 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R,13S,15S,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-16-one is sourced from PubChem (CID 100927176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).