3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid

C35H35F3N4O5 — CID 171078218

IUPAC3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid
SMILESCC1(c2cccc(CCC(=O)O)c2F)CCCCOC(=O)NCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)C2NC=C1N2
InChIInChI=1S/C35H35F3N4O5/c1-35(25-6-4-5-20(31(25)38)7-10-30(43)44)13-2-3-16-46-34(45)40-15-12-23-22-11-14-39-28(22)18-27(37)32(23)47-21-8-9-26(36)24(17-21)33-41-19-29(35)42-33/h4-6,8-9,11,14,17-19,33,39,41-42H,2-3,7,10,12-13,15-16H2,1H3,(H,40,45)(H,43,44)
InChIKeyOLVADVYMJCDTOO-UHFFFAOYSA-N
MW648.68 g/mol
LogP6.84
Rot. Bonds4

About 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid

3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid (PubChem CID 171078218) has the molecular formula C35H35F3N4O5 and a molecular weight of 648.68 g/mol. Its IUPAC name is 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid
PubChem CID171078218
Molecular FormulaC35H35F3N4O5
Molecular Weight648.68 g/mol
Exact Mass648.26
IUPAC Name3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid
SMILESCC1(c2cccc(CCC(=O)O)c2F)CCCCOC(=O)NCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)C2NC=C1N2
InChIInChI=1S/C35H35F3N4O5/c1-35(25-6-4-5-20(31(25)38)7-10-30(43)44)13-2-3-16-46-34(45)40-15-12-23-22-11-14-39-28(22)18-27(37)32(23)47-21-8-9-26(36)24(17-21)33-41-19-29(35)42-33/h4-6,8-9,11,14,17-19,33,39,41-42H,2-3,7,10,12-13,15-16H2,1H3,(H,40,45)(H,43,44)
InChIKeyOLVADVYMJCDTOO-UHFFFAOYSA-N
XLogP6.84
TPSA124.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid (CID 171078218) is 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid is CC1(c2cccc(CCC(=O)O)c2F)CCCCOC(=O)NCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)C2NC=C1N2.
What is the InChIKey of 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid?
The InChIKey is OLVADVYMJCDTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O5/c1-35(25-6-4-5-20(31(25)38)7-10-30(43)44)13-2-3-16-46-34(45)40-15-12-23-22-11-14-39-28(22)18-27(37)32(23)47-21-8-9-26(36)24(17-21)33-41-19-29(35)42-33/h4-6,8-9,11,14,17-19,33,39,41-42H,2-3,7,10,12-13,15-16H2,1H3,(H,40,45)(H,43,44).
What are the key properties of 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid?
3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid has a molecular weight of 648.68 g/mol, XLogP of 6.84, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(23,29-difluoro-6-methyl-12-oxo-11,25-dioxa-3,13,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),4,16,18,21,23,26(30),27-octaen-6-yl)-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 171078218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).