methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C23H33FN2O2 — CID 90676720

IUPACmethyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C23H33FN2O2/c1-28-22(27)8-2-7-21-20-6-4-14-25-13-3-5-18(23(20)25)16-26(21)15-17-9-11-19(24)12-10-17/h9-12,18,20-21,23H,2-8,13-16H2,1H3/t18-,20+,21+,23-/m0/s1
InChIKeyOTMDYMLQYNGBIM-NQAVQENRSA-N
MW388.53 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 90676720) has the molecular formula C23H33FN2O2 and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID90676720
Molecular FormulaC23H33FN2O2
Molecular Weight388.53 g/mol
Exact Mass388.25
IUPAC Namemethyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C23H33FN2O2/c1-28-22(27)8-2-7-21-20-6-4-14-25-13-3-5-18(23(20)25)16-26(21)15-17-9-11-19(24)12-10-17/h9-12,18,20-21,23H,2-8,13-16H2,1H3/t18-,20+,21+,23-/m0/s1
InChIKeyOTMDYMLQYNGBIM-NQAVQENRSA-N
XLogP3.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate with MolForge

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Related Compounds

methyl 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 90676687
methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 118716673
methyl 4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 118716674
methyl 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 118716675
methyl 2-[(5R,6R,9S,13S)-7-[(2-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetate
CID 137647343
methyl 2-[(5R,6R,9S,13S)-7-[(2,4-difluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetate
CID 137648823
methyl 2-[(5R,6R,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetate
CID 137656173
4-[(5R,6R,9S,13S)-7-benzyl-1-oxido-7-aza-1-azoniatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56663324
4-[(5R,6S,9S,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56665269
4-[(1R,3aS,10aS,10bS)-2-benzyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]butanoic acid
CID 56670182
4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56675576
4-[(5R,6S,9S,13S)-7-(4-methylbenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56682217

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 90676720) is methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccc(F)cc1)[C@@H]23.
What is the InChIKey of methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is OTMDYMLQYNGBIM-NQAVQENRSA-N. The full InChI is InChI=1S/C23H33FN2O2/c1-28-22(27)8-2-7-21-20-6-4-14-25-13-3-5-18(23(20)25)16-26(21)15-17-9-11-19(24)12-10-17/h9-12,18,20-21,23H,2-8,13-16H2,1H3/t18-,20+,21+,23-/m0/s1.
What are the key properties of methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 388.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,6R,9S,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 90676720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).