(7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

C19H20N4O3 — CID 166835950

IUPAC(7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESC[C@@H]1CCNC(=O)O[C@H](C)c2cccc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C19H20N4O3/c1-11-8-9-20-19(24)26-12(2)15-4-3-5-17(21-15)18-14-10-13(25-11)6-7-16(14)22-23-18/h3-7,10-12H,8-9H2,1-2H3,(H,20,24)(H,22,23)/t11-,12-/m1/s1
InChIKeyWGRPSMWXPFQTSJ-VXGBXAGGSA-N
MW352.39 g/mol
LogP3.58
Rot. Bonds

About (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

(7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (PubChem CID 166835950) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name(7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
PubChem CID166835950
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESC[C@@H]1CCNC(=O)O[C@H](C)c2cccc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C19H20N4O3/c1-11-8-9-20-19(24)26-12(2)15-4-3-5-17(21-15)18-14-10-13(25-11)6-7-16(14)22-23-18/h3-7,10-12H,8-9H2,1-2H3,(H,20,24)(H,22,23)/t11-,12-/m1/s1
InChIKeyWGRPSMWXPFQTSJ-VXGBXAGGSA-N
XLogP3.58
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The IUPAC name of (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (CID 166835950) is (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is C[C@@H]1CCNC(=O)O[C@H](C)c2cccc(n2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The InChIKey is WGRPSMWXPFQTSJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-11-8-9-20-19(24)26-12(2)15-4-3-5-17(21-15)18-14-10-13(25-11)6-7-16(14)22-23-18/h3-7,10-12H,8-9H2,1-2H3,(H,20,24)(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
(7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one has a molecular weight of 352.39 g/mol, XLogP of 3.58, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13R)-7,13-dimethyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166835950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).