4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C22H28FN3O5 — CID 56682218

IUPAC4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-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)c([N+](=O)[O-])c1)[C@@H]23
InChIInChI=1S/C22H28FN3O5/c23-17-9-8-14(12-19(17)26(30)31)22(29)25-13-15-4-2-10-24-11-3-5-16(21(15)24)18(25)6-1-7-20(27)28/h8-9,12,15-16,18,21H,1-7,10-11,13H2,(H,27,28)/t15-,16+,18-,21-/m0/s1
InChIKeyTVOLDYLHCFBHEI-HPNQWNLUSA-N
MW433.48 g/mol
LogP3.30
Rot. Bonds6

About 4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 56682218) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID56682218
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-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)c([N+](=O)[O-])c1)[C@@H]23
InChIInChI=1S/C22H28FN3O5/c23-17-9-8-14(12-19(17)26(30)31)22(29)25-13-15-4-2-10-24-11-3-5-16(21(15)24)18(25)6-1-7-20(27)28/h8-9,12,15-16,18,21H,1-7,10-11,13H2,(H,27,28)/t15-,16+,18-,21-/m0/s1
InChIKeyTVOLDYLHCFBHEI-HPNQWNLUSA-N
XLogP3.30
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 56682218) is 4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-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-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-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)c([N+](=O)[O-])c1)[C@@H]23.
What is the InChIKey of 4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is TVOLDYLHCFBHEI-HPNQWNLUSA-N. The full InChI is InChI=1S/C22H28FN3O5/c23-17-9-8-14(12-19(17)26(30)31)22(29)25-13-15-4-2-10-24-11-3-5-16(21(15)24)18(25)6-1-7-20(27)28/h8-9,12,15-16,18,21H,1-7,10-11,13H2,(H,27,28)/t15-,16+,18-,21-/m0/s1.
What are the key properties of 4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 433.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6S,9S,13S)-7-(4-fluoro-3-nitrobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 56682218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).