3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile

C16H18FN3O2 — CID 135097085

IUPAC3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cc(F)cc(C#N)c1)C2
InChIInChI=1S/C16H18FN3O2/c1-19-6-12-7-20(15(8-19)10-22-9-12)16(21)13-2-11(5-18)3-14(17)4-13/h2-4,12,15H,6-10H2,1H3/t12-,15-/m0/s1
InChIKeyHTEAFVAVKKVKOC-WFASDCNBSA-N
MW303.34 g/mol
LogP1.10
Rot. Bonds1

About 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile

3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile (PubChem CID 135097085) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile
PubChem CID135097085
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cc(F)cc(C#N)c1)C2
InChIInChI=1S/C16H18FN3O2/c1-19-6-12-7-20(15(8-19)10-22-9-12)16(21)13-2-11(5-18)3-14(17)4-13/h2-4,12,15H,6-10H2,1H3/t12-,15-/m0/s1
InChIKeyHTEAFVAVKKVKOC-WFASDCNBSA-N
XLogP1.10
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile with MolForge

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Related Compounds

(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107346
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 155918282
(3,5-difluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135094345
[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135090809
2-(3-chloro-5-fluorophenyl)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
CID 155916715
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135119293
(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135093194
(5-chloro-2-pyridinyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135087234
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(3-methyl-2-pyridinyl)methanone
CID 155918315
(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916077

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile (CID 135097085) is 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile is CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cc(F)cc(C#N)c1)C2.
What is the InChIKey of 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile?
The InChIKey is HTEAFVAVKKVKOC-WFASDCNBSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-19-6-12-7-20(15(8-19)10-22-9-12)16(21)13-2-11(5-18)3-14(17)4-13/h2-4,12,15H,6-10H2,1H3/t12-,15-/m0/s1.
What are the key properties of 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile?
3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile has a molecular weight of 303.34 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]benzonitrile is sourced from PubChem (CID 135097085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).