[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone

C30H32FN3O — CID 110076181

IUPAC[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone
SMILESC[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cccc(Cc2ccccc2F)n1)[C@H]3Cc1ccccc1
InChIInChI=1S/C30H32FN3O/c1-30-19-25-26(17-20-9-3-2-4-10-20)34(28(30)16-8-15-27(30)33-25)29(35)24-14-7-12-22(32-24)18-21-11-5-6-13-23(21)31/h2-7,9-14,25-28,33H,8,15-19H2,1H3/t25-,26-,27-,28+,30-/m0/s1
InChIKeyVAQQKLVKMPNSSA-UFEOFEBPSA-N
MW469.60 g/mol
LogP5.17
Rot. Bonds5

About [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone

[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone (PubChem CID 110076181) has the molecular formula C30H32FN3O and a molecular weight of 469.60 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone
PubChem CID110076181
Molecular FormulaC30H32FN3O
Molecular Weight469.60 g/mol
Exact Mass469.25
IUPAC Name[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone
SMILESC[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cccc(Cc2ccccc2F)n1)[C@H]3Cc1ccccc1
InChIInChI=1S/C30H32FN3O/c1-30-19-25-26(17-20-9-3-2-4-10-20)34(28(30)16-8-15-27(30)33-25)29(35)24-14-7-12-22(32-24)18-21-11-5-6-13-23(21)31/h2-7,9-14,25-28,33H,8,15-19H2,1H3/t25-,26-,27-,28+,30-/m0/s1
InChIKeyVAQQKLVKMPNSSA-UFEOFEBPSA-N
XLogP5.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone?
The IUPAC name of [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone (CID 110076181) is [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone.
What is the SMILES notation for [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone?
The canonical SMILES for [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone is C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1cccc(Cc2ccccc2F)n1)[C@H]3Cc1ccccc1.
What is the InChIKey of [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone?
The InChIKey is VAQQKLVKMPNSSA-UFEOFEBPSA-N. The full InChI is InChI=1S/C30H32FN3O/c1-30-19-25-26(17-20-9-3-2-4-10-20)34(28(30)16-8-15-27(30)33-25)29(35)24-14-7-12-22(32-24)18-21-11-5-6-13-23(21)31/h2-7,9-14,25-28,33H,8,15-19H2,1H3/t25-,26-,27-,28+,30-/m0/s1.
What are the key properties of [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone?
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone has a molecular weight of 469.60 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone is sourced from PubChem (CID 110076181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).