12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

C17H19N5O3 — CID 166835847

IUPAC12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESCC1CNC(=O)OCCn2cc(cn2)-c2n[nH]c3ccc(cc23)OC1
InChIInChI=1S/C17H19N5O3/c1-11-7-18-17(23)24-5-4-22-9-12(8-19-22)16-14-6-13(25-10-11)2-3-15(14)20-21-16/h2-3,6,8-9,11H,4-5,7,10H2,1H3,(H,18,23)(H,20,21)
InChIKeyVDTPULRTCQJOGP-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.18
Rot. Bonds

About 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (PubChem CID 166835847) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.

Molecular Properties

Compound Name12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
PubChem CID166835847
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESCC1CNC(=O)OCCn2cc(cn2)-c2n[nH]c3ccc(cc23)OC1
InChIInChI=1S/C17H19N5O3/c1-11-7-18-17(23)24-5-4-22-9-12(8-19-22)16-14-6-13(25-10-11)2-3-15(14)20-21-16/h2-3,6,8-9,11H,4-5,7,10H2,1H3,(H,18,23)(H,20,21)
InChIKeyVDTPULRTCQJOGP-UHFFFAOYSA-N
XLogP2.18
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The IUPAC name of 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (CID 166835847) is 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.
What is the SMILES notation for 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The canonical SMILES for 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is CC1CNC(=O)OCCn2cc(cn2)-c2n[nH]c3ccc(cc23)OC1.
What is the InChIKey of 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The InChIKey is VDTPULRTCQJOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-11-7-18-17(23)24-5-4-22-9-12(8-19-22)16-14-6-13(25-10-11)2-3-15(14)20-21-16/h2-3,6,8-9,11H,4-5,7,10H2,1H3,(H,18,23)(H,20,21).
What are the key properties of 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one has a molecular weight of 341.37 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is sourced from PubChem (CID 166835847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).