(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

C22H24FN3O — CID 133139255

IUPAC(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESO=C(Nc1ccccc1)N1C[C@H](c2ccc(F)cc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C22H24FN3O/c23-17-8-6-15(7-9-17)19-14-26(22(27)24-18-4-2-1-3-5-18)20-16-10-12-25(13-11-16)21(19)20/h1-9,16,19-21H,10-14H2,(H,24,27)/t19-,20+,21+/m1/s1
InChIKeyBXVPVMLJSDBRAI-HKBOAZHASA-N
MW365.45 g/mol
LogP3.92
Rot. Bonds2

About (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (PubChem CID 133139255) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
PubChem CID133139255
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESO=C(Nc1ccccc1)N1C[C@H](c2ccc(F)cc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C22H24FN3O/c23-17-8-6-15(7-9-17)19-14-26(22(27)24-18-4-2-1-3-5-18)20-16-10-12-25(13-11-16)21(19)20/h1-9,16,19-21H,10-14H2,(H,24,27)/t19-,20+,21+/m1/s1
InChIKeyBXVPVMLJSDBRAI-HKBOAZHASA-N
XLogP3.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-hydroxycyclohexyl)methanone
CID 56906481
(2S,3S,6S)-3-(4-fluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133119621
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563
N-[3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
CID 72899930
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56889125
propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 56889450
1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone
CID 133117810
(2R)-1-N-(4-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1445832
2-N-(4-fluorophenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814809
5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrimidine-2,4-dione
CID 72911878
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117813

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The IUPAC name of (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (CID 133139255) is (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.
What is the SMILES notation for (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The canonical SMILES for (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is O=C(Nc1ccccc1)N1C[C@H](c2ccc(F)cc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The InChIKey is BXVPVMLJSDBRAI-HKBOAZHASA-N. The full InChI is InChI=1S/C22H24FN3O/c23-17-8-6-15(7-9-17)19-14-26(22(27)24-18-4-2-1-3-5-18)20-16-10-12-25(13-11-16)21(19)20/h1-9,16,19-21H,10-14H2,(H,24,27)/t19-,20+,21+/m1/s1.
What are the key properties of (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide has a molecular weight of 365.45 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is sourced from PubChem (CID 133139255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).