(13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

C19H20N4O4 — CID 166835878

IUPAC(13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESCOc1ncc2cc1COC(=O)NCC[C@@H](C)Oc1ccc3[nH]nc-2c3c1
InChIInChI=1S/C19H20N4O4/c1-11-5-6-20-19(24)26-10-13-7-12(9-21-18(13)25-2)17-15-8-14(27-11)3-4-16(15)22-23-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,20,24)(H,22,23)/t11-/m1/s1
InChIKeyAAQDOKKMMITMAY-LLVKDONJSA-N
MW368.39 g/mol
LogP3.03
Rot. Bonds1

About (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

(13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-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 166835878) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-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(13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
PubChem CID166835878
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name(13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESCOc1ncc2cc1COC(=O)NCC[C@@H](C)Oc1ccc3[nH]nc-2c3c1
InChIInChI=1S/C19H20N4O4/c1-11-5-6-20-19(24)26-10-13-7-12(9-21-18(13)25-2)17-15-8-14(27-11)3-4-16(15)22-23-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,20,24)(H,22,23)/t11-/m1/s1
InChIKeyAAQDOKKMMITMAY-LLVKDONJSA-N
XLogP3.03
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-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 (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-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 (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (CID 166835878) is (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-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 (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-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 (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is COc1ncc2cc1COC(=O)NCC[C@@H](C)Oc1ccc3[nH]nc-2c3c1.
What is the InChIKey of (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-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 AAQDOKKMMITMAY-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-11-5-6-20-19(24)26-10-13-7-12(9-21-18(13)25-2)17-15-8-14(27-11)3-4-16(15)22-23-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,20,24)(H,22,23)/t11-/m1/s1.
What are the key properties of (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
(13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-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 368.39 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-5-methoxy-13-methyl-8,14-dioxa-4,10,19,20-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 166835878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).