4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C22H29FN2O3 — CID 56675576

IUPAC4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C22H29FN2O3/c23-17-10-8-15(9-11-17)22(28)25-14-16-4-2-12-24-13-3-5-18(21(16)24)19(25)6-1-7-20(26)27/h8-11,16,18-19,21H,1-7,12-14H2,(H,26,27)/t16-,18+,19-,21-/m0/s1
InChIKeyWGOMMSCZOPIXAH-KRQVXIAISA-N
MW388.48 g/mol
LogP3.40
Rot. Bonds5

About 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56675576) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56675576
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Name4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccc(F)cc1)[C@@H]23
InChIInChI=1S/C22H29FN2O3/c23-17-10-8-15(9-11-17)22(28)25-14-16-4-2-12-24-13-3-5-18(21(16)24)19(25)6-1-7-20(26)27/h8-11,16,18-19,21H,1-7,12-14H2,(H,26,27)/t16-,18+,19-,21-/m0/s1
InChIKeyWGOMMSCZOPIXAH-KRQVXIAISA-N
XLogP3.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241583
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959735
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
2-[(3R,4S)-3-(2-piperidin-1-ylethyl)-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959732
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 38026427
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-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56675575
4-[(5R,6R,9S,13S)-7-[(E)-3-phenylprop-2-enoyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56679669
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56681942
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 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56675576) is 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.
What is the SMILES notation for 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is O=C(O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccc(F)cc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is WGOMMSCZOPIXAH-KRQVXIAISA-N. The full InChI is InChI=1S/C22H29FN2O3/c23-17-10-8-15(9-11-17)22(28)25-14-16-4-2-12-24-13-3-5-18(21(16)24)19(25)6-1-7-20(26)27/h8-11,16,18-19,21H,1-7,12-14H2,(H,26,27)/t16-,18+,19-,21-/m0/s1.
What are the key properties of 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 388.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6S,9S,13S)-7-(4-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56675576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).