(1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C24H25FN2O3 — CID 154816712

IUPAC(1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-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)c4cccc(-c5ccc(F)cc5)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C24H25FN2O3/c1-15(2)20-14-30-24-10-11-26(21(24)13-22(28)27(20)24)23(29)18-5-3-4-17(12-18)16-6-8-19(25)9-7-16/h3-9,12,15,20-21H,10-11,13-14H2,1-2H3/t20-,21+,24-/m0/s1
InChIKeyCVEDFEZLKNGQRR-IMSXRSKXSA-N
MW408.47 g/mol
LogP3.69
Rot. Bonds3

About (1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816712) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is (1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-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-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816712
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name(1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-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)c4cccc(-c5ccc(F)cc5)c4)[C@@H]2CC(=O)N13
InChIInChI=1S/C24H25FN2O3/c1-15(2)20-14-30-24-10-11-26(21(24)13-22(28)27(20)24)23(29)18-5-3-4-17(12-18)16-6-8-19(25)9-7-16/h3-9,12,15,20-21H,10-11,13-14H2,1-2H3/t20-,21+,24-/m0/s1
InChIKeyCVEDFEZLKNGQRR-IMSXRSKXSA-N
XLogP3.69
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-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,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-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-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816712) is (1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-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-[3-(4-fluorophenyl)benzoyl]-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-[3-(4-fluorophenyl)benzoyl]-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)c4cccc(-c5ccc(F)cc5)c4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is CVEDFEZLKNGQRR-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-15(2)20-14-30-24-10-11-26(21(24)13-22(28)27(20)24)23(29)18-5-3-4-17(12-18)16-6-8-19(25)9-7-16/h3-9,12,15,20-21H,10-11,13-14H2,1-2H3/t20-,21+,24-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 408.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[3-(4-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).