16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one

C19H23N5O — CID 136592371

IUPAC16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one
SMILESCc1cc2ncc3n2nc1NCCCCCNC(=O)C1C=C3C=CC1
InChIInChI=1S/C19H23N5O/c1-13-10-17-22-12-16-14-6-5-7-15(11-14)19(25)21-9-4-2-3-8-20-18(13)23-24(16)17/h5-6,10-12,15H,2-4,7-9H2,1H3,(H,20,23)(H,21,25)
InChIKeyVDGBIBCNZGFHAM-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.71
Rot. Bonds

About 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one

16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one (PubChem CID 136592371) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one.

Molecular Properties

Compound Name16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one
PubChem CID136592371
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one
SMILESCc1cc2ncc3n2nc1NCCCCCNC(=O)C1C=C3C=CC1
InChIInChI=1S/C19H23N5O/c1-13-10-17-22-12-16-14-6-5-7-15(11-14)19(25)21-9-4-2-3-8-20-18(13)23-24(16)17/h5-6,10-12,15H,2-4,7-9H2,1H3,(H,20,23)(H,21,25)
InChIKeyVDGBIBCNZGFHAM-UHFFFAOYSA-N
XLogP2.71
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one?
The IUPAC name of 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one (CID 136592371) is 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one.
What is the SMILES notation for 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one?
The canonical SMILES for 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one is Cc1cc2ncc3n2nc1NCCCCCNC(=O)C1C=C3C=CC1.
What is the InChIKey of 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one?
The InChIKey is VDGBIBCNZGFHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-13-10-17-22-12-16-14-6-5-7-15(11-14)19(25)21-9-4-2-3-8-20-18(13)23-24(16)17/h5-6,10-12,15H,2-4,7-9H2,1H3,(H,20,23)(H,21,25).
What are the key properties of 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one?
16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one has a molecular weight of 337.43 g/mol, XLogP of 2.71, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,15(22),16,18-hexaen-7-one is sourced from PubChem (CID 136592371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).