(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one

C18H21N5O2 — CID 90230660

IUPAC(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
SMILESCc1cn(C2(C)CNC2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13
InChIInChI=1S/C18H21N5O2/c1-10-6-22(18(3)8-19-9-18)13-5-14-15(4-12(10)13)25-7-16-20-21-17(24)11(2)23(14)16/h4-6,11,19H,7-9H2,1-3H3,(H,21,24)/t11-/m1/s1
InChIKeyGVVVNTHSEFWQKZ-LLVKDONJSA-N
MW339.40 g/mol
LogP1.30
Rot. Bonds1

About (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one

(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one (PubChem CID 90230660) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one.

Molecular Properties

Compound Name(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
PubChem CID90230660
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
SMILESCc1cn(C2(C)CNC2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13
InChIInChI=1S/C18H21N5O2/c1-10-6-22(18(3)8-19-9-18)13-5-14-15(4-12(10)13)25-7-16-20-21-17(24)11(2)23(14)16/h4-6,11,19H,7-9H2,1-3H3,(H,21,24)/t11-/m1/s1
InChIKeyGVVVNTHSEFWQKZ-LLVKDONJSA-N
XLogP1.30
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one?
The IUPAC name of (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one (CID 90230660) is (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one.
What is the SMILES notation for (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one?
The canonical SMILES for (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one is Cc1cn(C2(C)CNC2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13.
What is the InChIKey of (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one?
The InChIKey is GVVVNTHSEFWQKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-10-6-22(18(3)8-19-9-18)13-5-14-15(4-12(10)13)25-7-16-20-21-17(24)11(2)23(14)16/h4-6,11,19H,7-9H2,1-3H3,(H,21,24)/t11-/m1/s1.
What are the key properties of (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one?
(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one has a molecular weight of 339.40 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one is sourced from PubChem (CID 90230660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).