(5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

C22H32FN3O — CID 165418030

IUPAC(5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(F)cn3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H32FN3O/c1-15(2)6-9-21-17-11-16(20-5-3-4-10-26(20)21)13-25(14-17)22(27)19-8-7-18(23)12-24-19/h7-8,12,15-17,20-21H,3-6,9-11,13-14H2,1-2H3/t16-,17+,20+,21+/m1/s1
InChIKeySXSUFWKRCVICNA-SEONNTABSA-N
MW373.52 g/mol
LogP3.97
Rot. Bonds4

About (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

(5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (PubChem CID 165418030) has the molecular formula C22H32FN3O and a molecular weight of 373.52 g/mol. Its IUPAC name is (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
PubChem CID165418030
Molecular FormulaC22H32FN3O
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name(5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(F)cn3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H32FN3O/c1-15(2)6-9-21-17-11-16(20-5-3-4-10-26(20)21)13-25(14-17)22(27)19-8-7-18(23)12-24-19/h7-8,12,15-17,20-21H,3-6,9-11,13-14H2,1-2H3/t16-,17+,20+,21+/m1/s1
InChIKeySXSUFWKRCVICNA-SEONNTABSA-N
XLogP3.97
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone with MolForge

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Related Compounds

[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 163312935
formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 166598317
(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163317594
formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 166598185
2-[1-(5-fluoropyridine-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681608
formic acid;(1R,2S,8S,9S)-8-(3-methylbutyl)-11-(5-methylsulfonyl-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 171316614
[4-(1-bromoethyl)piperidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 106839149
(3-chloropiperidin-1-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104643088
[5-(3-methylbutylamino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182598
1-(5-fluoropyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 113435785
[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-fluorophenyl)methanone
CID 165421634

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The IUPAC name of (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (CID 165418030) is (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.
What is the SMILES notation for (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The canonical SMILES for (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(F)cn3)C2)[C@@H]2CCCCN21.
What is the InChIKey of (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The InChIKey is SXSUFWKRCVICNA-SEONNTABSA-N. The full InChI is InChI=1S/C22H32FN3O/c1-15(2)6-9-21-17-11-16(20-5-3-4-10-26(20)21)13-25(14-17)22(27)19-8-7-18(23)12-24-19/h7-8,12,15-17,20-21H,3-6,9-11,13-14H2,1-2H3/t16-,17+,20+,21+/m1/s1.
What are the key properties of (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
(5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone has a molecular weight of 373.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyridinyl)-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is sourced from PubChem (CID 165418030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).