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

C17H18N4O3S — CID 166835797

IUPAC(13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one
SMILESC[C@@H]1CCNC(=O)OCCc2ncc(s2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H18N4O3S/c1-10-4-6-18-17(22)23-7-5-15-19-9-14(25-15)16-12-8-11(24-10)2-3-13(12)20-21-16/h2-3,8-10H,4-7H2,1H3,(H,18,22)(H,20,21)/t10-/m1/s1
InChIKeyYYECDRDHRYCSGI-SNVBAGLBSA-N
MW358.42 g/mol
LogP3.13
Rot. Bonds

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

(13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one (PubChem CID 166835797) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one.

Molecular Properties

Compound Name(13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one
PubChem CID166835797
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name(13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one
SMILESC[C@@H]1CCNC(=O)OCCc2ncc(s2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H18N4O3S/c1-10-4-6-18-17(22)23-7-5-15-19-9-14(25-15)16-12-8-11(24-10)2-3-13(12)20-21-16/h2-3,8-10H,4-7H2,1H3,(H,18,22)(H,20,21)/t10-/m1/s1
InChIKeyYYECDRDHRYCSGI-SNVBAGLBSA-N
XLogP3.13
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(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-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one?
The IUPAC name of (13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one (CID 166835797) is (13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one.
What is the SMILES notation for (13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one?
The canonical SMILES for (13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one is C[C@@H]1CCNC(=O)OCCc2ncc(s2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one?
The InChIKey is YYECDRDHRYCSGI-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-4-6-18-17(22)23-7-5-15-19-9-14(25-15)16-12-8-11(24-10)2-3-13(12)20-21-16/h2-3,8-10H,4-7H2,1H3,(H,18,22)(H,20,21)/t10-/m1/s1.
What are the key properties of (13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one?
(13R)-13-methyl-8,14-dioxa-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one has a molecular weight of 358.42 g/mol, XLogP of 3.13, 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-23-thia-4,10,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaen-9-one is sourced from PubChem (CID 166835797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).