(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C14H17FN2O2 — CID 135104810

IUPAC(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C14H17FN2O2/c15-12-3-1-10(2-4-12)5-17-6-11-8-19-9-13(7-17)16-14(11)18/h1-4,11,13H,5-9H2,(H,16,18)/t11-,13+/m1/s1
InChIKeyCOBIRKGFZOCQKD-YPMHNXCESA-N
MW264.30 g/mol
LogP0.77
Rot. Bonds2

About (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135104810) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135104810
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C14H17FN2O2/c15-12-3-1-10(2-4-12)5-17-6-11-8-19-9-13(7-17)16-14(11)18/h1-4,11,13H,5-9H2,(H,16,18)/t11-,13+/m1/s1
InChIKeyCOBIRKGFZOCQKD-YPMHNXCESA-N
XLogP0.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-N-[(3-fluorophenyl)methyl]-3-methoxypropanamide
CID 9921532
(2R)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methoxypropanamide
CID 9943301
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-methoxypropanamide
CID 45486446
8-[(3-Fluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one
CID 110201638
8-[(2,4-Difluorophenyl)methyl]-1-oxa-4,8-diazacycloundecan-5-one
CID 110201642
3-(4-Fluorobenzyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 129750394
1-(3-Ethoxypropanoyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one
CID 56886865
2-acetamido-N-[(3-fluorophenyl)methyl]-3-methoxypropanamide
CID 23240473
2-acetamido-N-[(4-fluorophenyl)methyl]-3-methoxypropanamide
CID 23240474
(3R)-N-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)morpholine-3-carboxamide
CID 60053387
(3R)-N-[(2-fluorophenyl)methyl]-4-(2-methylpropyl)morpholine-3-carboxamide
CID 60053479
(3R)-N-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)morpholine-3-carboxamide
CID 60053486

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135104810) is (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is COBIRKGFZOCQKD-YPMHNXCESA-N. The full InChI is InChI=1S/C14H17FN2O2/c15-12-3-1-10(2-4-12)5-17-6-11-8-19-9-13(7-17)16-14(11)18/h1-4,11,13H,5-9H2,(H,16,18)/t11-,13+/m1/s1.
What are the key properties of (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 264.30 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135104810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).