(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

C22H20ClFN2O3 — CID 154824002

IUPAC(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
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C22H20ClFN2O3/c23-16-7-4-8-17(24)15(16)11-20(27)25-10-9-22-19(25)12-21(28)26(22)18(13-29-22)14-5-2-1-3-6-14/h1-8,18-19H,9-13H2/t18-,19+,22-/m0/s1
InChIKeyMJWNZLMHQCHOHX-JQVVWYNYSA-N
MW414.86 g/mol
LogP3.32
Rot. Bonds3

About (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

(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 (PubChem CID 154824002) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154824002
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name(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
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13
InChIInChI=1S/C22H20ClFN2O3/c23-16-7-4-8-17(24)15(16)11-20(27)25-10-9-22-19(25)12-21(28)26(22)18(13-29-22)14-5-2-1-3-6-14/h1-8,18-19H,9-13H2/t18-,19+,22-/m0/s1
InChIKeyMJWNZLMHQCHOHX-JQVVWYNYSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(1S,4R,8R)-9-[2-(1,2-benzoxazol-3-yl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502686
(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-[(2-chloro-5-fluorophenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816070
(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-(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-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818065
(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)-9-[2-(4-fluorophenyl)acetyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155503567
(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
2-(2-chloro-6-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 42942672
(1S,4R,8R)-9-[2-(2-fluorophenyl)benzoyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501396
2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 51550766

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Cc1c(F)cccc1Cl)N1CC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)C[C@@H]13.
What is the InChIKey of (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?
The InChIKey is MJWNZLMHQCHOHX-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c23-16-7-4-8-17(24)15(16)11-20(27)25-10-9-22-19(25)12-21(28)26(22)18(13-29-22)14-5-2-1-3-6-14/h1-8,18-19H,9-13H2/t18-,19+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.86 g/mol, XLogP of 3.32, 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-[2-(2-chloro-6-fluorophenyl)acetyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154824002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).