(1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H22N4O3 — CID 154816395

IUPAC(1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1ccccc1-c1ncc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)cn1
InChIInChI=1S/C20H22N4O3/c1-26-16-5-3-2-4-15(16)19-21-11-14(12-22-19)13-23-7-6-20-17(23)10-18(25)24(20)8-9-27-20/h2-5,11-12,17H,6-10,13H2,1H3/t17-,20+/m1/s1
InChIKeyRQAKJUHETFAMHI-XLIONFOSSA-N
MW366.42 g/mol
LogP1.69
Rot. Bonds4

About (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816395) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816395
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1ccccc1-c1ncc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)cn1
InChIInChI=1S/C20H22N4O3/c1-26-16-5-3-2-4-15(16)19-21-11-14(12-22-19)13-23-7-6-20-17(23)10-18(25)24(20)8-9-27-20/h2-5,11-12,17H,6-10,13H2,1H3/t17-,20+/m1/s1
InChIKeyRQAKJUHETFAMHI-XLIONFOSSA-N
XLogP1.69
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816395) is (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is COc1ccccc1-c1ncc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)cn1.
What is the InChIKey of (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is RQAKJUHETFAMHI-XLIONFOSSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-26-16-5-3-2-4-15(16)19-21-11-14(12-22-19)13-23-7-6-20-17(23)10-18(25)24(20)8-9-27-20/h2-5,11-12,17H,6-10,13H2,1H3/t17-,20+/m1/s1.
What are the key properties of (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 366.42 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).