(1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one

C19H24N2O — CID 11231775

IUPAC(1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one
SMILESCC[C@@]12CCC(=O)N3CC[C@@H]4c5ccccc5N[C@]4(CC1)[C@H]32
InChIInChI=1S/C19H24N2O/c1-2-18-9-7-16(22)21-12-8-14-13-5-3-4-6-15(13)20-19(14,11-10-18)17(18)21/h3-6,14,17,20H,2,7-12H2,1H3/t14-,17-,18-,19+/m1/s1
InChIKeyYHKHFAWGQVQJOY-AXUOBQJMSA-N
MW296.41 g/mol
LogP3.52
Rot. Bonds1

About (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one

(1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one (PubChem CID 11231775) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one.

Molecular Properties

Compound Name(1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one
PubChem CID11231775
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name(1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one
SMILESCC[C@@]12CCC(=O)N3CC[C@@H]4c5ccccc5N[C@]4(CC1)[C@H]32
InChIInChI=1S/C19H24N2O/c1-2-18-9-7-16(22)21-12-8-14-13-5-3-4-6-15(13)20-19(14,11-10-18)17(18)21/h3-6,14,17,20H,2,7-12H2,1H3/t14-,17-,18-,19+/m1/s1
InChIKeyYHKHFAWGQVQJOY-AXUOBQJMSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one?
The IUPAC name of (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one (CID 11231775) is (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one.
What is the SMILES notation for (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one?
The canonical SMILES for (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one is CC[C@@]12CCC(=O)N3CC[C@@H]4c5ccccc5N[C@]4(CC1)[C@H]32.
What is the InChIKey of (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one?
The InChIKey is YHKHFAWGQVQJOY-AXUOBQJMSA-N. The full InChI is InChI=1S/C19H24N2O/c1-2-18-9-7-16(22)21-12-8-14-13-5-3-4-6-15(13)20-19(14,11-10-18)17(18)21/h3-6,14,17,20H,2,7-12H2,1H3/t14-,17-,18-,19+/m1/s1.
What are the key properties of (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one?
(1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one has a molecular weight of 296.41 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16S,19R)-16-ethyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-trien-13-one is sourced from PubChem (CID 11231775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).