(3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one

C19H22N2O — CID 6441095

IUPAC(3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one
SMILESC/C=C1/CN(C)C[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]12
InChIInChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15+/m1/s1
InChIKeyGCVROCDNUNQXAD-DFZYWPJISA-N
MW294.40 g/mol
LogP3.42
Rot. Bonds

About (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one

(3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one (PubChem CID 6441095) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one.

Molecular Properties

Compound Name(3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one
PubChem CID6441095
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one
SMILESC/C=C1/CN(C)C[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]12
InChIInChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15+/m1/s1
InChIKeyGCVROCDNUNQXAD-DFZYWPJISA-N
XLogP3.42
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one?
The IUPAC name of (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one (CID 6441095) is (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one.
What is the SMILES notation for (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one?
The canonical SMILES for (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one is C/C=C1/CN(C)C[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]12.
What is the InChIKey of (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one?
The InChIKey is GCVROCDNUNQXAD-DFZYWPJISA-N. The full InChI is InChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15+/m1/s1.
What are the key properties of (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one?
(3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one has a molecular weight of 294.40 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7E,8R)-7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraen-10-one is sourced from PubChem (CID 6441095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).