(1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H20N4O3 — CID 154817765

IUPAC(1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ncc(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O3/c1-13-21-12-15(18(22-13)14-5-3-2-4-6-14)19(26)23-8-7-20-16(23)11-17(25)24(20)9-10-27-20/h2-6,12,16H,7-11H2,1H3/t16-,20+/m1/s1
InChIKeyKMESRQKCKHQGLR-UZLBHIALSA-N
MW364.41 g/mol
LogP1.63
Rot. Bonds2

About (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154817765) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154817765
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ncc(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O3/c1-13-21-12-15(18(22-13)14-5-3-2-4-6-14)19(26)23-8-7-20-16(23)11-17(25)24(20)9-10-27-20/h2-6,12,16H,7-11H2,1H3/t16-,20+/m1/s1
InChIKeyKMESRQKCKHQGLR-UZLBHIALSA-N
XLogP1.63
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154817765) is (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1ncc(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c(-c2ccccc2)n1.
What is the InChIKey of (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is KMESRQKCKHQGLR-UZLBHIALSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-21-12-15(18(22-13)14-5-3-2-4-6-14)19(26)23-8-7-20-16(23)11-17(25)24(20)9-10-27-20/h2-6,12,16H,7-11H2,1H3/t16-,20+/m1/s1.
What are the key properties of (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 364.41 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154817765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).