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

C22H21FN2O4 — CID 154817569

IUPAC(1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1cc(C(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)ccc1F
InChIInChI=1S/C22H21FN2O4/c1-28-18-11-15(7-8-16(18)23)21(27)24-10-9-22-19(24)12-20(26)25(22)17(13-29-22)14-5-3-2-4-6-14/h2-8,11,17,19H,9-10,12-13H2,1H3/t17-,19+,22-/m0/s1
InChIKeyWJCMPCRMCMLVAB-KPLVRAHFSA-N
MW396.42 g/mol
LogP2.75
Rot. Bonds3

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

(1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154817569) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154817569
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1cc(C(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)ccc1F
InChIInChI=1S/C22H21FN2O4/c1-28-18-11-15(7-8-16(18)23)21(27)24-10-9-22-19(24)12-20(26)25(22)17(13-29-22)14-5-3-2-4-6-14/h2-8,11,17,19H,9-10,12-13H2,1H3/t17-,19+,22-/m0/s1
InChIKeyWJCMPCRMCMLVAB-KPLVRAHFSA-N
XLogP2.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154817569) is (1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is COc1cc(C(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)ccc1F.
What is the InChIKey of (1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is WJCMPCRMCMLVAB-KPLVRAHFSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-28-18-11-15(7-8-16(18)23)21(27)24-10-9-22-19(24)12-20(26)25(22)17(13-29-22)14-5-3-2-4-6-14/h2-8,11,17,19H,9-10,12-13H2,1H3/t17-,19+,22-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 396.42 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154817569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).