(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one

C19H22N2O — CID 11403663

IUPAC(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one
SMILESCC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC(=O)N(C2)[C@@H]13
InChIInChI=1S/C19H22N2O/c1-2-12-7-11-8-15-18-14(9-17(22)21(10-11)19(12)15)13-5-3-4-6-16(13)20-18/h3-6,11-12,15,19-20H,2,7-10H2,1H3/t11-,12+,15+,19+/m1/s1
InChIKeyHDARDXGCPQMSIL-VAOGDNLBSA-N
MW294.40 g/mol
LogP3.45
Rot. Bonds1

About (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one

(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one (PubChem CID 11403663) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one.

Molecular Properties

Compound Name(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one
PubChem CID11403663
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one
SMILESCC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC(=O)N(C2)[C@@H]13
InChIInChI=1S/C19H22N2O/c1-2-12-7-11-8-15-18-14(9-17(22)21(10-11)19(12)15)13-5-3-4-6-16(13)20-18/h3-6,11-12,15,19-20H,2,7-10H2,1H3/t11-,12+,15+,19+/m1/s1
InChIKeyHDARDXGCPQMSIL-VAOGDNLBSA-N
XLogP3.45
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one?
The IUPAC name of (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one (CID 11403663) is (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one.
What is the SMILES notation for (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one?
The canonical SMILES for (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one is CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CC(=O)N(C2)[C@@H]13.
What is the InChIKey of (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one?
The InChIKey is HDARDXGCPQMSIL-VAOGDNLBSA-N. The full InChI is InChI=1S/C19H22N2O/c1-2-12-7-11-8-15-18-14(9-17(22)21(10-11)19(12)15)13-5-3-4-6-16(13)20-18/h3-6,11-12,15,19-20H,2,7-10H2,1H3/t11-,12+,15+,19+/m1/s1.
What are the key properties of (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one?
(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one has a molecular weight of 294.40 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-12-one is sourced from PubChem (CID 11403663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).