(1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C22H24N4O3 — CID 154816985

IUPAC(1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)c1nccc(C(=O)N2CC[C@@]34O[C@H](c5ccccc5)CN3C(=O)C[C@@H]24)n1
InChIInChI=1S/C22H24N4O3/c1-14(2)20-23-10-8-16(24-20)21(28)25-11-9-22-18(25)12-19(27)26(22)13-17(29-22)15-6-4-3-5-7-15/h3-8,10,14,17-18H,9,11-13H2,1-2H3/t17-,18+,22-/m0/s1
InChIKeyRTTZGDANYFQLQJ-SVMVAKDDSA-N
MW392.46 g/mol
LogP2.51
Rot. Bonds3

About (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816985) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816985
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)c1nccc(C(=O)N2CC[C@@]34O[C@H](c5ccccc5)CN3C(=O)C[C@@H]24)n1
InChIInChI=1S/C22H24N4O3/c1-14(2)20-23-10-8-16(24-20)21(28)25-11-9-22-18(25)12-19(27)26(22)13-17(29-22)15-6-4-3-5-7-15/h3-8,10,14,17-18H,9,11-13H2,1-2H3/t17-,18+,22-/m0/s1
InChIKeyRTTZGDANYFQLQJ-SVMVAKDDSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816985) is (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)c1nccc(C(=O)N2CC[C@@]34O[C@H](c5ccccc5)CN3C(=O)C[C@@H]24)n1.
What is the InChIKey of (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is RTTZGDANYFQLQJ-SVMVAKDDSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14(2)20-23-10-8-16(24-20)21(28)25-11-9-22-18(25)12-19(27)26(22)13-17(29-22)15-6-4-3-5-7-15/h3-8,10,14,17-18H,9,11-13H2,1-2H3/t17-,18+,22-/m0/s1.
What are the key properties of (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 392.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R)-3-phenyl-9-(2-propan-2-ylpyrimidine-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).