3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid

C36H35FN6O4 — CID 176852404

IUPAC3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid
SMILESCC1(C)COCCC(c2cccc(CCC(=O)O)c2)n2ccc(n2)-c2cccc(c2)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2
InChIInChI=1S/C36H35FN6O4/c1-36(2)22-46-16-13-32(25-7-3-5-23(17-25)9-10-34(44)45)43-15-12-30(40-43)24-6-4-8-26(18-24)47-35-28(20-42-21-33(36)39-41-42)27-11-14-38-31(27)19-29(35)37/h3-8,11-12,14-15,17-19,21,32,38H,9-10,13,16,20,22H2,1-2H3,(H,44,45)
InChIKeyPDJNASVBYDYLQC-UHFFFAOYSA-N
MW634.71 g/mol
LogP6.91
Rot. Bonds4

About 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid

3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid (PubChem CID 176852404) has the molecular formula C36H35FN6O4 and a molecular weight of 634.71 g/mol. Its IUPAC name is 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid
PubChem CID176852404
Molecular FormulaC36H35FN6O4
Molecular Weight634.71 g/mol
Exact Mass634.27
IUPAC Name3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid
SMILESCC1(C)COCCC(c2cccc(CCC(=O)O)c2)n2ccc(n2)-c2cccc(c2)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2
InChIInChI=1S/C36H35FN6O4/c1-36(2)22-46-16-13-32(25-7-3-5-23(17-25)9-10-34(44)45)43-15-12-30(40-43)24-6-4-8-26(18-24)47-35-28(20-42-21-33(36)39-41-42)27-11-14-38-31(27)19-29(35)37/h3-8,11-12,14-15,17-19,21,32,38H,9-10,13,16,20,22H2,1-2H3,(H,44,45)
InChIKeyPDJNASVBYDYLQC-UHFFFAOYSA-N
XLogP6.91
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid (CID 176852404) is 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid is CC1(C)COCCC(c2cccc(CCC(=O)O)c2)n2ccc(n2)-c2cccc(c2)Oc2c(F)cc3[nH]ccc3c2Cn2cc1nn2.
What is the InChIKey of 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid?
The InChIKey is PDJNASVBYDYLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O4/c1-36(2)22-46-16-13-32(25-7-3-5-23(17-25)9-10-34(44)45)43-15-12-30(40-43)24-6-4-8-26(18-24)47-35-28(20-42-21-33(36)39-41-42)27-11-14-38-31(27)19-29(35)37/h3-8,11-12,14-15,17-19,21,32,38H,9-10,13,16,20,22H2,1-2H3,(H,44,45).
What are the key properties of 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid?
3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid has a molecular weight of 634.71 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(24-fluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(31),2(33),3,12(32),13,17,19,22,24,27,29-undecaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 176852404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).