(3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

C14H19N3O2 — CID 125417978

IUPAC(3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCCCN1C[C@@H]2Oc3ncccc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C14H19N3O2/c1-3-7-17-8-11-12(9-17)19-13-10(5-4-6-15-13)14(18)16(11)2/h4-6,11-12H,3,7-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyMPIFQIDBIZUFJK-NEPJUHHUSA-N
MW261.32 g/mol
LogP1.01
Rot. Bonds2

About (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

(3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (PubChem CID 125417978) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.

Molecular Properties

Compound Name(3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
PubChem CID125417978
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name(3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCCCN1C[C@@H]2Oc3ncccc3C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C14H19N3O2/c1-3-7-17-8-11-12(9-17)19-13-10(5-4-6-15-13)14(18)16(11)2/h4-6,11-12H,3,7-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyMPIFQIDBIZUFJK-NEPJUHHUSA-N
XLogP1.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The IUPAC name of (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (CID 125417978) is (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.
What is the SMILES notation for (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The canonical SMILES for (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is CCCN1C[C@@H]2Oc3ncccc3C(=O)N(C)[C@@H]2C1.
What is the InChIKey of (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The InChIKey is MPIFQIDBIZUFJK-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-7-17-8-11-12(9-17)19-13-10(5-4-6-15-13)14(18)16(11)2/h4-6,11-12H,3,7-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
(3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one has a molecular weight of 261.32 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-8-methyl-5-propyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is sourced from PubChem (CID 125417978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).