2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C22H23N5O — CID 56865972

IUPAC2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H23N5O/c28-22(16-6-7-18-19(12-16)24-25-23-18)27-13-17(14-4-2-1-3-5-14)21-20(27)15-8-10-26(21)11-9-15/h1-7,12,15,17,20-21H,8-11,13H2,(H,23,24,25)/t17-,20+,21+/m0/s1
InChIKeyACFHOROEBIJULP-IOMROCGXSA-N
MW373.46 g/mol
LogP2.66
Rot. Bonds2

About 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 56865972) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID56865972
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H23N5O/c28-22(16-6-7-18-19(12-16)24-25-23-18)27-13-17(14-4-2-1-3-5-14)21-20(27)15-8-10-26(21)11-9-15/h1-7,12,15,17,20-21H,8-11,13H2,(H,23,24,25)/t17-,20+,21+/m0/s1
InChIKeyACFHOROEBIJULP-IOMROCGXSA-N
XLogP2.66
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56889125
(2-methylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133131183
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
(2-cyclopropylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117877
(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56893424
(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56903831
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 72843876
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 56865972) is 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is ACFHOROEBIJULP-IOMROCGXSA-N. The full InChI is InChI=1S/C22H23N5O/c28-22(16-6-7-18-19(12-16)24-25-23-18)27-13-17(14-4-2-1-3-5-14)21-20(27)15-8-10-26(21)11-9-15/h1-7,12,15,17,20-21H,8-11,13H2,(H,23,24,25)/t17-,20+,21+/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 373.46 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 56865972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).