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

C22H23FN2O2 — CID 155509816

IUPAC(1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ccc(F)cc1CN1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C22H23FN2O2/c1-15-7-8-18(23)11-17(15)13-24-10-9-22-20(24)12-21(26)25(22)14-19(27-22)16-5-3-2-4-6-16/h2-8,11,19-20H,9-10,12-14H2,1H3/t19-,20-,22+/m1/s1
InChIKeyCVTQODCTHCXPKI-SJBKTWHCSA-N
MW366.44 g/mol
LogP3.41
Rot. Bonds3

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

(1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155509816) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is (1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155509816
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name(1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ccc(F)cc1CN1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C22H23FN2O2/c1-15-7-8-18(23)11-17(15)13-24-10-9-22-20(24)12-21(26)25(22)14-19(27-22)16-5-3-2-4-6-16/h2-8,11,19-20H,9-10,12-14H2,1H3/t19-,20-,22+/m1/s1
InChIKeyCVTQODCTHCXPKI-SJBKTWHCSA-N
XLogP3.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155509816) is (1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1ccc(F)cc1CN1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is CVTQODCTHCXPKI-SJBKTWHCSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-15-7-8-18(23)11-17(15)13-24-10-9-22-20(24)12-21(26)25(22)14-19(27-22)16-5-3-2-4-6-16/h2-8,11,19-20H,9-10,12-14H2,1H3/t19-,20-,22+/m1/s1.
What are the key properties of (1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 366.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155509816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).