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

C19H21N5O3 — CID 86727533

IUPAC(3R)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
SMILESCC(=O)N1CC(C)(n2ccc3cc4c(cc32)N2C(=NNC(=O)[C@H]2C)CO4)C1
InChIInChI=1S/C19H21N5O3/c1-11-18(26)21-20-17-8-27-16-6-13-4-5-23(14(13)7-15(16)24(11)17)19(3)9-22(10-19)12(2)25/h4-7,11H,8-10H2,1-3H3,(H,21,26)/t11-/m1/s1
InChIKeyISTJETATAUVABS-LLVKDONJSA-N
MW367.41 g/mol
LogP1.25
Rot. Bonds1

About (3R)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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 86727533) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3R)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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 CID86727533
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name(3R)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
SMILESCC(=O)N1CC(C)(n2ccc3cc4c(cc32)N2C(=NNC(=O)[C@H]2C)CO4)C1
InChIInChI=1S/C19H21N5O3/c1-11-18(26)21-20-17-8-27-16-6-13-4-5-23(14(13)7-15(16)24(11)17)19(3)9-22(10-19)12(2)25/h4-7,11H,8-10H2,1-3H3,(H,21,26)/t11-/m1/s1
InChIKeyISTJETATAUVABS-LLVKDONJSA-N
XLogP1.25
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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 86727533) is (3R)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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 CC(=O)N1CC(C)(n2ccc3cc4c(cc32)N2C(=NNC(=O)[C@H]2C)CO4)C1.
What is the InChIKey of (3R)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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 ISTJETATAUVABS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-11-18(26)21-20-17-8-27-16-6-13-4-5-23(14(13)7-15(16)24(11)17)19(3)9-22(10-19)12(2)25/h4-7,11H,8-10H2,1-3H3,(H,21,26)/t11-/m1/s1.
What are the key properties of (3R)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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 367.41 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-15-(1-acetyl-3-methylazetidin-3-yl)-3-methyl-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 86727533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).