2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid

C25H26FNO6 — CID 110147914

IUPAC2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid
SMILESCOc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3C(=O)c3cccc(F)c3C(=O)O)O[C@H]21
InChIInChI=1S/C25H26FNO6/c1-25(2)15-12-17-18(32-21(15)14-7-5-9-19(31-3)22(14)33-25)10-11-27(17)23(28)13-6-4-8-16(26)20(13)24(29)30/h4-9,15,17-18,21H,10-12H2,1-3H3,(H,29,30)/t15-,17+,18-,21+/m0/s1
InChIKeyXFUWQAVWRWVMBH-CQSHLORDSA-N
MW455.48 g/mol
LogP4.06
Rot. Bonds3

About 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid

2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid (PubChem CID 110147914) has the molecular formula C25H26FNO6 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid
PubChem CID110147914
Molecular FormulaC25H26FNO6
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid
SMILESCOc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3C(=O)c3cccc(F)c3C(=O)O)O[C@H]21
InChIInChI=1S/C25H26FNO6/c1-25(2)15-12-17-18(32-21(15)14-7-5-9-19(31-3)22(14)33-25)10-11-27(17)23(28)13-6-4-8-16(26)20(13)24(29)30/h4-9,15,17-18,21H,10-12H2,1-3H3,(H,29,30)/t15-,17+,18-,21+/m0/s1
InChIKeyXFUWQAVWRWVMBH-CQSHLORDSA-N
XLogP4.06
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid?
The IUPAC name of 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid (CID 110147914) is 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid is COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3C(=O)c3cccc(F)c3C(=O)O)O[C@H]21.
What is the InChIKey of 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid?
The InChIKey is XFUWQAVWRWVMBH-CQSHLORDSA-N. The full InChI is InChI=1S/C25H26FNO6/c1-25(2)15-12-17-18(32-21(15)14-7-5-9-19(31-3)22(14)33-25)10-11-27(17)23(28)13-6-4-8-16(26)20(13)24(29)30/h4-9,15,17-18,21H,10-12H2,1-3H3,(H,29,30)/t15-,17+,18-,21+/m0/s1.
What are the key properties of 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid?
2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid has a molecular weight of 455.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1S,10S,12R,16S)-6-methoxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-triene-13-carbonyl]benzoic acid is sourced from PubChem (CID 110147914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).