(1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C18H21FN2O3 — CID 154816609

IUPAC(1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(F)cc4)[C@@H]2CC(=O)N13
InChIInChI=1S/C18H21FN2O3/c1-11(2)14-10-24-18-7-8-20(15(18)9-16(22)21(14)18)17(23)12-3-5-13(19)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+,18-/m0/s1
InChIKeyXLIOMEHGTXNXDX-DAYGRLMNSA-N
MW332.38 g/mol
LogP2.02
Rot. Bonds2

About (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816609) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816609
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name(1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(F)cc4)[C@@H]2CC(=O)N13
InChIInChI=1S/C18H21FN2O3/c1-11(2)14-10-24-18-7-8-20(15(18)9-16(22)21(14)18)17(23)12-3-5-13(19)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+,18-/m0/s1
InChIKeyXLIOMEHGTXNXDX-DAYGRLMNSA-N
XLogP2.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816609) is (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(F)cc4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is XLIOMEHGTXNXDX-DAYGRLMNSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-11(2)14-10-24-18-7-8-20(15(18)9-16(22)21(14)18)17(23)12-3-5-13(19)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t14-,15+,18-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 332.38 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(4-fluorobenzoyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).