(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

C18H19N5O — CID 10496436

IUPAC(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN1C(=O)c2c(ncn2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C18H19N5O/c1-21-17(24)15-16(23-14-9-5-8-13(14)20-18(21)23)19-11-22(15)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyRAUOXIZVCWCSLS-KGLIPLIRSA-N
MW321.38 g/mol
LogP2.11
Rot. Bonds2

About (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (PubChem CID 10496436) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
PubChem CID10496436
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN1C(=O)c2c(ncn2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C18H19N5O/c1-21-17(24)15-16(23-14-9-5-8-13(14)20-18(21)23)19-11-22(15)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyRAUOXIZVCWCSLS-KGLIPLIRSA-N
XLogP2.11
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The IUPAC name of (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (CID 10496436) is (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.
What is the SMILES notation for (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The canonical SMILES for (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is CN1C(=O)c2c(ncn2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The InChIKey is RAUOXIZVCWCSLS-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H19N5O/c1-21-17(24)15-16(23-14-9-5-8-13(14)20-18(21)23)19-11-22(15)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one has a molecular weight of 321.38 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 10496436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).