(1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid

C38H38F2N6O7 — CID 171724405

IUPAC(1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid
SMILESCOc1cc(-c2cnc3c(c2)[C@@]2(F)CCN(C[C@@H]2C)C(=O)CCCOCCc2nc(c4oc5ccccc5c4n2)N2C[C@H](C[C@H]2C(=O)O)O3)c(F)cn1
InChIInChI=1S/C38H38F2N6O7/c1-21-19-45-11-10-38(21,40)26-14-22(25-16-31(50-2)41-18-27(25)39)17-42-36(26)52-23-15-28(37(48)49)46(20-23)35-34-33(24-6-3-4-7-29(24)53-34)43-30(44-35)9-13-51-12-5-8-32(45)47/h3-4,6-7,14,16-18,21,23,28H,5,8-13,15,19-20H2,1-2H3,(H,48,49)/t21-,23-,28-,38+/m0/s1
InChIKeyQZZKMIVWEPUDBG-QZAXUXLNSA-N
MW728.75 g/mol
LogP5.48
Rot. Bonds3

About (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid

(1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid (PubChem CID 171724405) has the molecular formula C38H38F2N6O7 and a molecular weight of 728.75 g/mol. Its IUPAC name is (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid
PubChem CID171724405
Molecular FormulaC38H38F2N6O7
Molecular Weight728.75 g/mol
Exact Mass728.28
IUPAC Name(1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid
SMILESCOc1cc(-c2cnc3c(c2)[C@@]2(F)CCN(C[C@@H]2C)C(=O)CCCOCCc2nc(c4oc5ccccc5c4n2)N2C[C@H](C[C@H]2C(=O)O)O3)c(F)cn1
InChIInChI=1S/C38H38F2N6O7/c1-21-19-45-11-10-38(21,40)26-14-22(25-16-31(50-2)41-18-27(25)39)17-42-36(26)52-23-15-28(37(48)49)46(20-23)35-34-33(24-6-3-4-7-29(24)53-34)43-30(44-35)9-13-51-12-5-8-32(45)47/h3-4,6-7,14,16-18,21,23,28H,5,8-13,15,19-20H2,1-2H3,(H,48,49)/t21-,23-,28-,38+/m0/s1
InChIKeyQZZKMIVWEPUDBG-QZAXUXLNSA-N
XLogP5.48
TPSA153.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.75
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The IUPAC name of (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid (CID 171724405) is (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The canonical SMILES for (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid is COc1cc(-c2cnc3c(c2)[C@@]2(F)CCN(C[C@@H]2C)C(=O)CCCOCCc2nc(c4oc5ccccc5c4n2)N2C[C@H](C[C@H]2C(=O)O)O3)c(F)cn1.
What is the InChIKey of (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The InChIKey is QZZKMIVWEPUDBG-QZAXUXLNSA-N. The full InChI is InChI=1S/C38H38F2N6O7/c1-21-19-45-11-10-38(21,40)26-14-22(25-16-31(50-2)41-18-27(25)39)17-42-36(26)52-23-15-28(37(48)49)46(20-23)35-34-33(24-6-3-4-7-29(24)53-34)43-30(44-35)9-13-51-12-5-8-32(45)47/h3-4,6-7,14,16-18,21,23,28H,5,8-13,15,19-20H2,1-2H3,(H,48,49)/t21-,23-,28-,38+/m0/s1.
What are the key properties of (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
(1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid has a molecular weight of 728.75 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,34S)-1-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid is sourced from PubChem (CID 171724405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).