(1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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

C32H34FN5O6 — CID 171560712

IUPAC(1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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
SMILESC[C@H]1CN2CC[C@]1(F)c1cccnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCOCCC2=O
InChIInChI=1S/C32H34FN5O6/c1-19-17-37-13-11-32(19,33)22-7-4-12-34-30(22)43-20-16-23(31(40)41)38(18-20)29-28-27(21-6-2-3-8-24(21)44-28)35-25(36-29)9-5-14-42-15-10-26(37)39/h2-4,6-8,12,19-20,23H,5,9-11,13-18H2,1H3,(H,40,41)/t19-,20-,23-,32+/m0/s1
InChIKeyVQTKEKQOOKFCKP-KYYLYAGRSA-N
MW603.65 g/mol
LogP4.27
Rot. Bonds1

About (1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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-34-methyl-31-oxo-8,15,28-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 171560712) has the molecular formula C32H34FN5O6 and a molecular weight of 603.65 g/mol. Its IUPAC name is (1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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-34-methyl-31-oxo-8,15,28-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 CID171560712
Molecular FormulaC32H34FN5O6
Molecular Weight603.65 g/mol
Exact Mass603.25
IUPAC Name(1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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
SMILESC[C@H]1CN2CC[C@]1(F)c1cccnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCOCCC2=O
InChIInChI=1S/C32H34FN5O6/c1-19-17-37-13-11-32(19,33)22-7-4-12-34-30(22)43-20-16-23(31(40)41)38(18-20)29-28-27(21-6-2-3-8-24(21)44-28)35-25(36-29)9-5-14-42-15-10-26(37)39/h2-4,6-8,12,19-20,23H,5,9-11,13-18H2,1H3,(H,40,41)/t19-,20-,23-,32+/m0/s1
InChIKeyVQTKEKQOOKFCKP-KYYLYAGRSA-N
XLogP4.27
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.65
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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-34-methyl-31-oxo-8,15,28-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-34-methyl-31-oxo-8,15,28-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 171560712) is (1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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-34-methyl-31-oxo-8,15,28-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-34-methyl-31-oxo-8,15,28-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 C[C@H]1CN2CC[C@]1(F)c1cccnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCOCCC2=O.
What is the InChIKey of (1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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 VQTKEKQOOKFCKP-KYYLYAGRSA-N. The full InChI is InChI=1S/C32H34FN5O6/c1-19-17-37-13-11-32(19,33)22-7-4-12-34-30(22)43-20-16-23(31(40)41)38(18-20)29-28-27(21-6-2-3-8-24(21)44-28)35-25(36-29)9-5-14-42-15-10-26(37)39/h2-4,6-8,12,19-20,23H,5,9-11,13-18H2,1H3,(H,40,41)/t19-,20-,23-,32+/m0/s1.
What are the key properties of (1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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-34-methyl-31-oxo-8,15,28-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 603.65 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,34S)-1-fluoro-34-methyl-31-oxo-8,15,28-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 171560712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).