(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid

C16H20ClFN2O4 — CID 154916077

IUPAC(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1cc(F)cc(Cl)c1)C2.O=CO
InChIInChI=1S/C15H18ClFN2O2.CH2O2/c1-18-5-10-6-19(7-14(18)9-21-8-10)15(20)11-2-12(16)4-13(17)3-11;2-1-3/h2-4,10,14H,5-9H2,1H3;1H,(H,2,3)/t10-,14+;/m1./s1
InChIKeySNEDFELLDGEDCS-LOSLGVLSSA-N
MW358.80 g/mol
LogP1.58
Rot. Bonds1

About (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid

(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid (PubChem CID 154916077) has the molecular formula C16H20ClFN2O4 and a molecular weight of 358.80 g/mol. Its IUPAC name is (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid.

Molecular Properties

Compound Name(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
PubChem CID154916077
Molecular FormulaC16H20ClFN2O4
Molecular Weight358.80 g/mol
Exact Mass358.11
IUPAC Name(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1cc(F)cc(Cl)c1)C2.O=CO
InChIInChI=1S/C15H18ClFN2O2.CH2O2/c1-18-5-10-6-19(7-14(18)9-21-8-10)15(20)11-2-12(16)4-13(17)3-11;2-1-3/h2-4,10,14H,5-9H2,1H3;1H,(H,2,3)/t10-,14+;/m1./s1
InChIKeySNEDFELLDGEDCS-LOSLGVLSSA-N
XLogP1.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3,5-difluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135094345
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone
CID 154916152
(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135110010
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(3-propan-2-yloxyphenyl)methanone
CID 154916341
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 155972786
(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135108755
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-quinoxalin-6-ylmethanone
CID 155505420
[3-(2-ethoxyethoxy)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154918249
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid?
The IUPAC name of (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid (CID 154916077) is (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid.
What is the SMILES notation for (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid?
The canonical SMILES for (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid is CN1C[C@H]2COC[C@@H]1CN(C(=O)c1cc(F)cc(Cl)c1)C2.O=CO.
What is the InChIKey of (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid?
The InChIKey is SNEDFELLDGEDCS-LOSLGVLSSA-N. The full InChI is InChI=1S/C15H18ClFN2O2.CH2O2/c1-18-5-10-6-19(7-14(18)9-21-8-10)15(20)11-2-12(16)4-13(17)3-11;2-1-3/h2-4,10,14H,5-9H2,1H3;1H,(H,2,3)/t10-,14+;/m1./s1.
What are the key properties of (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid?
(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid has a molecular weight of 358.80 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid is sourced from PubChem (CID 154916077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).