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

C21H25FN2O3 — CID 154817028

IUPAC(1S,4R,8R)-9-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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)C4(c5ccccc5F)CC4)[C@@H]2CC(=O)N13
InChIInChI=1S/C21H25FN2O3/c1-13(2)16-12-27-21-9-10-23(17(21)11-18(25)24(16)21)19(26)20(7-8-20)14-5-3-4-6-15(14)22/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17+,21-/m0/s1
InChIKeyCPWZABLXCRZFRK-FVJLSDCUSA-N
MW372.44 g/mol
LogP2.44
Rot. Bonds3

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

(1S,4R,8R)-9-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154817028) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is (1S,4R,8R)-9-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154817028
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name(1S,4R,8R)-9-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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)C4(c5ccccc5F)CC4)[C@@H]2CC(=O)N13
InChIInChI=1S/C21H25FN2O3/c1-13(2)16-12-27-21-9-10-23(17(21)11-18(25)24(16)21)19(26)20(7-8-20)14-5-3-4-6-15(14)22/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17+,21-/m0/s1
InChIKeyCPWZABLXCRZFRK-FVJLSDCUSA-N
XLogP2.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,8R)-9-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154817028) is (1S,4R,8R)-9-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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)C4(c5ccccc5F)CC4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is CPWZABLXCRZFRK-FVJLSDCUSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-13(2)16-12-27-21-9-10-23(17(21)11-18(25)24(16)21)19(26)20(7-8-20)14-5-3-4-6-15(14)22/h3-6,13,16-17H,7-12H2,1-2H3/t16-,17+,21-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 372.44 g/mol, XLogP of 2.44, 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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154817028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).