(13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

C16H18N6O3 — CID 163998165

IUPAC(13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[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)OCCn2ncc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C16H18N6O3/c1-10-4-5-17-16(23)24-7-6-22-18-9-14(21-22)15-12-8-11(25-10)2-3-13(12)19-20-15/h2-3,8-10H,4-7H2,1H3,(H,17,23)(H,19,20)/t10-/m1/s1
InChIKeyUGOMQWGEQSIPTH-SNVBAGLBSA-N
MW342.36 g/mol
LogP1.72
Rot. Bonds

About (13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[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-4,5,10,19,20,23-hexazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (PubChem CID 163998165) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is (13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[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-4,5,10,19,20,23-hexazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
PubChem CID163998165
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name(13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[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)OCCn2ncc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C16H18N6O3/c1-10-4-5-17-16(23)24-7-6-22-18-9-14(21-22)15-12-8-11(25-10)2-3-13(12)19-20-15/h2-3,8-10H,4-7H2,1H3,(H,17,23)(H,19,20)/t10-/m1/s1
InChIKeyUGOMQWGEQSIPTH-SNVBAGLBSA-N
XLogP1.72
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[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-4,5,10,19,20,23-hexazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (CID 163998165) is (13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[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-4,5,10,19,20,23-hexazatetracyclo[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-4,5,10,19,20,23-hexazatetracyclo[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)OCCn2ncc(n2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The InChIKey is UGOMQWGEQSIPTH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-10-4-5-17-16(23)24-7-6-22-18-9-14(21-22)15-12-8-11(25-10)2-3-13(12)19-20-15/h2-3,8-10H,4-7H2,1H3,(H,17,23)(H,19,20)/t10-/m1/s1.
What are the key properties of (13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[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-4,5,10,19,20,23-hexazatetracyclo[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 342.36 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-methyl-8,14-dioxa-4,5,10,19,20,23-hexazatetracyclo[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 163998165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).