(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one

C17H20N2O — CID 1403540

IUPAC(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one
SMILESC[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCCN2C1=O
InChIInChI=1S/C17H20N2O/c1-11-8-9-15-16-13(6-4-10-19(15)17(11)20)12-5-2-3-7-14(12)18-16/h2-3,5,7,11,15,18H,4,6,8-10H2,1H3/t11-,15+/m0/s1
InChIKeyZTDIABHGDNWMCF-XHDPSFHLSA-N
MW268.36 g/mol
LogP3.41
Rot. Bonds

About (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one

(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one (PubChem CID 1403540) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one.

Molecular Properties

Compound Name(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one
PubChem CID1403540
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one
SMILESC[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCCN2C1=O
InChIInChI=1S/C17H20N2O/c1-11-8-9-15-16-13(6-4-10-19(15)17(11)20)12-5-2-3-7-14(12)18-16/h2-3,5,7,11,15,18H,4,6,8-10H2,1H3/t11-,15+/m0/s1
InChIKeyZTDIABHGDNWMCF-XHDPSFHLSA-N
XLogP3.41
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one?
The IUPAC name of (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one (CID 1403540) is (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one.
What is the SMILES notation for (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one?
The canonical SMILES for (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one is C[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCCN2C1=O.
What is the InChIKey of (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one?
The InChIKey is ZTDIABHGDNWMCF-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H20N2O/c1-11-8-9-15-16-13(6-4-10-19(15)17(11)20)12-5-2-3-7-14(12)18-16/h2-3,5,7,11,15,18H,4,6,8-10H2,1H3/t11-,15+/m0/s1.
What are the key properties of (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one?
(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one has a molecular weight of 268.36 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one is sourced from PubChem (CID 1403540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).