(12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione

C19H20N2O2 — CID 639955

IUPAC(12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione
SMILESCC[C@@]12CCC(=O)Nc3ccccc3-c3ccn(c31)C(=O)CC2
InChIInChI=1S/C19H20N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyTXWKUWXSHGUINF-IBGZPJMESA-N
MW308.38 g/mol
LogP3.97
Rot. Bonds1

About (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione

(12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione (PubChem CID 639955) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione.

Molecular Properties

Compound Name(12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione
PubChem CID639955
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione
SMILESCC[C@@]12CCC(=O)Nc3ccccc3-c3ccn(c31)C(=O)CC2
InChIInChI=1S/C19H20N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyTXWKUWXSHGUINF-IBGZPJMESA-N
XLogP3.97
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione?
The IUPAC name of (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione (CID 639955) is (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione.
What is the SMILES notation for (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione?
The canonical SMILES for (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione is CC[C@@]12CCC(=O)Nc3ccccc3-c3ccn(c31)C(=O)CC2.
What is the InChIKey of (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione?
The InChIKey is TXWKUWXSHGUINF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,20,22)/t19-/m0/s1.
What are the key properties of (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione?
(12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione has a molecular weight of 308.38 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-9,15-dione is sourced from PubChem (CID 639955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).