(13R)-13-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 166836150

IUPAC(13R)-13-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
SMILESC[C@@H]1CCNC(=O)OCCn2cc(cn2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N5O3/c1-11-4-5-18-17(23)24-7-6-22-10-12(9-19-22)16-14-8-13(25-11)2-3-15(14)20-21-16/h2-3,8-11H,4-7H2,1H3,(H,18,23)(H,20,21)/t11-/m1/s1
InChIKeyKZCMRFRYYNANIN-LLVKDONJSA-N
MW341.37 g/mol
LogP2.32
Rot. Bonds

About (13R)-13-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

(13R)-13-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 166836150) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (13R)-13-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 Name(13R)-13-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 CID166836150
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(13R)-13-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
SMILESC[C@@H]1CCNC(=O)OCCn2cc(cn2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N5O3/c1-11-4-5-18-17(23)24-7-6-22-10-12(9-19-22)16-14-8-13(25-11)2-3-15(14)20-21-16/h2-3,8-11H,4-7H2,1H3,(H,18,23)(H,20,21)/t11-/m1/s1
InChIKeyKZCMRFRYYNANIN-LLVKDONJSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (13R)-13-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 (13R)-13-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 (13R)-13-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 166836150) is (13R)-13-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 (13R)-13-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 (13R)-13-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 C[C@@H]1CCNC(=O)OCCn2cc(cn2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (13R)-13-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 KZCMRFRYYNANIN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-11-4-5-18-17(23)24-7-6-22-10-12(9-19-22)16-14-8-13(25-11)2-3-15(14)20-21-16/h2-3,8-11H,4-7H2,1H3,(H,18,23)(H,20,21)/t11-/m1/s1.
What are the key properties of (13R)-13-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?
(13R)-13-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 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-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 166836150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).