(1R,9S,11S,34S)-1-fluoro-4-(2-methoxy-3-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

C38H39FN6O7 — CID 171560512

IUPAC(1R,9S,11S,34S)-1-fluoro-4-(2-methoxy-3-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
SMILESCOc1ncccc1-c1cnc2c(c1)[C@@]1(F)CCN(C[C@@H]1C)C(=O)CCCOCCc1nc(c3oc4ccccc4c3n1)N1C[C@H](C[C@H]1C(=O)O)O2
InChIInChI=1S/C38H39FN6O7/c1-22-20-44-14-12-38(22,39)27-17-23(25-8-5-13-40-35(25)49-2)19-41-36(27)51-24-18-28(37(47)48)45(21-24)34-33-32(26-7-3-4-9-29(26)52-33)42-30(43-34)11-16-50-15-6-10-31(44)46/h3-5,7-9,13,17,19,22,24,28H,6,10-12,14-16,18,20-21H2,1-2H3,(H,47,48)/t22-,24-,28-,38+/m0/s1
InChIKeyLYNAILLLTMISPX-IXABIIFTSA-N
MW710.76 g/mol
LogP5.34
Rot. Bonds3

About (1R,9S,11S,34S)-1-fluoro-4-(2-methoxy-3-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-(2-methoxy-3-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 171560512) has the molecular formula C38H39FN6O7 and a molecular weight of 710.76 g/mol. Its IUPAC name is (1R,9S,11S,34S)-1-fluoro-4-(2-methoxy-3-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-(2-methoxy-3-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 CID171560512
Molecular FormulaC38H39FN6O7
Molecular Weight710.76 g/mol
Exact Mass710.29
IUPAC Name(1R,9S,11S,34S)-1-fluoro-4-(2-methoxy-3-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
SMILESCOc1ncccc1-c1cnc2c(c1)[C@@]1(F)CCN(C[C@@H]1C)C(=O)CCCOCCc1nc(c3oc4ccccc4c3n1)N1C[C@H](C[C@H]1C(=O)O)O2
InChIInChI=1S/C38H39FN6O7/c1-22-20-44-14-12-38(22,39)27-17-23(25-8-5-13-40-35(25)49-2)19-41-36(27)51-24-18-28(37(47)48)45(21-24)34-33-32(26-7-3-4-9-29(26)52-33)42-30(43-34)11-16-50-15-6-10-31(44)46/h3-5,7-9,13,17,19,22,24,28H,6,10-12,14-16,18,20-21H2,1-2H3,(H,47,48)/t22-,24-,28-,38+/m0/s1
InChIKeyLYNAILLLTMISPX-IXABIIFTSA-N
XLogP5.34
TPSA153.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.76
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1R,9S,11S,34S)-1-fluoro-4-(2-methoxy-3-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-(2-methoxy-3-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-(2-methoxy-3-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 171560512) is (1R,9S,11S,34S)-1-fluoro-4-(2-methoxy-3-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-(2-methoxy-3-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-(2-methoxy-3-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 COc1ncccc1-c1cnc2c(c1)[C@@]1(F)CCN(C[C@@H]1C)C(=O)CCCOCCc1nc(c3oc4ccccc4c3n1)N1C[C@H](C[C@H]1C(=O)O)O2.
What is the InChIKey of (1R,9S,11S,34S)-1-fluoro-4-(2-methoxy-3-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 LYNAILLLTMISPX-IXABIIFTSA-N. The full InChI is InChI=1S/C38H39FN6O7/c1-22-20-44-14-12-38(22,39)27-17-23(25-8-5-13-40-35(25)49-2)19-41-36(27)51-24-18-28(37(47)48)45(21-24)34-33-32(26-7-3-4-9-29(26)52-33)42-30(43-34)11-16-50-15-6-10-31(44)46/h3-5,7-9,13,17,19,22,24,28H,6,10-12,14-16,18,20-21H2,1-2H3,(H,47,48)/t22-,24-,28-,38+/m0/s1.
What are the key properties of (1R,9S,11S,34S)-1-fluoro-4-(2-methoxy-3-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-(2-methoxy-3-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 710.76 g/mol, XLogP of 5.34, 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-(2-methoxy-3-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 171560512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).