(1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H22N4O2 — CID 155492015

IUPAC(1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1nccc(CN2CC[C@@]34O[C@@H](c5ccccc5)CN3C(=O)C[C@@H]24)n1
InChIInChI=1S/C20H22N4O2/c1-14-21-9-7-16(22-14)12-23-10-8-20-18(23)11-19(25)24(20)13-17(26-20)15-5-3-2-4-6-15/h2-7,9,17-18H,8,10-13H2,1H3/t17-,18-,20+/m1/s1
InChIKeyAQVNVORSXAATNW-GGPKGHCWSA-N
MW350.42 g/mol
LogP2.06
Rot. Bonds3

About (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155492015) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155492015
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1nccc(CN2CC[C@@]34O[C@@H](c5ccccc5)CN3C(=O)C[C@@H]24)n1
InChIInChI=1S/C20H22N4O2/c1-14-21-9-7-16(22-14)12-23-10-8-20-18(23)11-19(25)24(20)13-17(26-20)15-5-3-2-4-6-15/h2-7,9,17-18H,8,10-13H2,1H3/t17-,18-,20+/m1/s1
InChIKeyAQVNVORSXAATNW-GGPKGHCWSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155492015) is (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1nccc(CN2CC[C@@]34O[C@@H](c5ccccc5)CN3C(=O)C[C@@H]24)n1.
What is the InChIKey of (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is AQVNVORSXAATNW-GGPKGHCWSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-21-9-7-16(22-14)12-23-10-8-20-18(23)11-19(25)24(20)13-17(26-20)15-5-3-2-4-6-15/h2-7,9,17-18H,8,10-13H2,1H3/t17-,18-,20+/m1/s1.
What are the key properties of (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 350.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155492015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).