[(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone

C22H24ClFN2O3 — CID 171678491

IUPAC[(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone
SMILESCCOc1c(F)cc(C(=O)N2[C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)cc1Cl
InChIInChI=1S/C22H24ClFN2O3/c1-2-29-21-19(23)8-16(9-20(21)24)22(27)26-17-11-25(12-18(26)14-28-13-17)10-15-6-4-3-5-7-15/h3-9,17-18H,2,10-14H2,1H3/t17-,18+
InChIKeyPLYXCVALQSRKKE-HDICACEKSA-N
MW418.90 g/mol
LogP3.60
Rot. Bonds5

About [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone

[(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone (PubChem CID 171678491) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone.

Molecular Properties

Compound Name[(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone
PubChem CID171678491
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name[(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone
SMILESCCOc1c(F)cc(C(=O)N2[C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)cc1Cl
InChIInChI=1S/C22H24ClFN2O3/c1-2-29-21-19(23)8-16(9-20(21)24)22(27)26-17-11-25(12-18(26)14-28-13-17)10-15-6-4-3-5-7-15/h3-9,17-18H,2,10-14H2,1H3/t17-,18+
InChIKeyPLYXCVALQSRKKE-HDICACEKSA-N
XLogP3.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone with MolForge

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Related Compounds

[(1R,5S)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 171678486
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone
CID 98193938
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 175868740
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
7-[(3-fluorophenyl)methyl]-9-(2-methoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155824172
N-[4-[(1R,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 11134584
[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
CID 154371099
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-fluoropyridine-3-carboxylate
CID 68963376

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone?
The IUPAC name of [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone (CID 171678491) is [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone.
What is the SMILES notation for [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone?
The canonical SMILES for [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone is CCOc1c(F)cc(C(=O)N2[C@@H]3COC[C@H]2CN(Cc2ccccc2)C3)cc1Cl.
What is the InChIKey of [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone?
The InChIKey is PLYXCVALQSRKKE-HDICACEKSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-2-29-21-19(23)8-16(9-20(21)24)22(27)26-17-11-25(12-18(26)14-28-13-17)10-15-6-4-3-5-7-15/h3-9,17-18H,2,10-14H2,1H3/t17-,18+.
What are the key properties of [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone?
[(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone has a molecular weight of 418.90 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-7-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-(3-chloro-4-ethoxy-5-fluorophenyl)methanone is sourced from PubChem (CID 171678491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).