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

C22H20F2N2O4 — CID 154818065

IUPAC(1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1ccccc1OC(F)F)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C22H20F2N2O4/c23-21(24)30-17-9-5-4-8-15(17)20(28)25-11-10-22-18(25)12-19(27)26(22)16(13-29-22)14-6-2-1-3-7-14/h1-9,16,18,21H,10-13H2/t16-,18+,22-/m0/s1
InChIKeyIANQXNNFTNTYIV-CECAUBDESA-N
MW414.41 g/mol
LogP3.20
Rot. Bonds4

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

(1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154818065) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is (1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154818065
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name(1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1ccccc1OC(F)F)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C22H20F2N2O4/c23-21(24)30-17-9-5-4-8-15(17)20(28)25-11-10-22-18(25)12-19(27)26(22)16(13-29-22)14-6-2-1-3-7-14/h1-9,16,18,21H,10-13H2/t16-,18+,22-/m0/s1
InChIKeyIANQXNNFTNTYIV-CECAUBDESA-N
XLogP3.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4R,8R)-9-benzoyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502770
(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
(1S,4R,8R)-9-(2-amino-4-methylpyrimidine-5-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155494196
(1S,4R,8R)-9-(1-methylindole-3-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155506694
(1S,4R,8R)-9-(4-hydroxy-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822926
(1S,4R,8R)-9-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493534
(1S,4R,8R)-4-phenyl-9-(2-phenylmethoxyacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816810
(1S,4R,8R)-9-(3,5-dimethylimidazole-4-carbonyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822397
(1S,4R,8R)-9-(2-cyclohexylacetyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822712
(1S,4R,8R)-9-[2-(2-chloro-6-fluorophenyl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154824002
(1S,4R,8R)-9-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501133
(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154571867

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154818065) is (1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-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-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(c1ccccc1OC(F)F)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is IANQXNNFTNTYIV-CECAUBDESA-N. The full InChI is InChI=1S/C22H20F2N2O4/c23-21(24)30-17-9-5-4-8-15(17)20(28)25-11-10-22-18(25)12-19(27)26(22)16(13-29-22)14-6-2-1-3-7-14/h1-9,16,18,21H,10-13H2/t16-,18+,22-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 414.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154818065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).