(1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C32H42FIN4O7 — CID 89371897

IUPAC(1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCO[C@@]1(C)CCC(=O)[C@](C)(F)C(=O)O[C@H](I)[C@@]2(C)OC(=O)N(CCCCn3cnc(-c4cccnc4)c3)[C@@H]2[C@@H](C)C(=O)[C@H](C)C1
InChIInChI=1S/C32H42FIN4O7/c1-20-16-30(3,43-6)12-11-24(39)31(4,33)28(41)44-27(34)32(5)26(21(2)25(20)40)38(29(42)45-32)15-8-7-14-37-18-23(36-19-37)22-10-9-13-35-17-22/h9-10,13,17-21,26-27H,7-8,11-12,14-16H2,1-6H3/t20-,21+,26-,27+,30+,31+,32+/m1/s1
InChIKeyFQWFJGDSHNBHOB-ALMJNUJRSA-N
MW740.61 g/mol
LogP5.34
Rot. Bonds7

About (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 89371897) has the molecular formula C32H42FIN4O7 and a molecular weight of 740.61 g/mol. Its IUPAC name is (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID89371897
Molecular FormulaC32H42FIN4O7
Molecular Weight740.61 g/mol
Exact Mass740.21
IUPAC Name(1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCO[C@@]1(C)CCC(=O)[C@](C)(F)C(=O)O[C@H](I)[C@@]2(C)OC(=O)N(CCCCn3cnc(-c4cccnc4)c3)[C@@H]2[C@@H](C)C(=O)[C@H](C)C1
InChIInChI=1S/C32H42FIN4O7/c1-20-16-30(3,43-6)12-11-24(39)31(4,33)28(41)44-27(34)32(5)26(21(2)25(20)40)38(29(42)45-32)15-8-7-14-37-18-23(36-19-37)22-10-9-13-35-17-22/h9-10,13,17-21,26-27H,7-8,11-12,14-16H2,1-6H3/t20-,21+,26-,27+,30+,31+,32+/m1/s1
InChIKeyFQWFJGDSHNBHOB-ALMJNUJRSA-N
XLogP5.34
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 89371897) is (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CO[C@@]1(C)CCC(=O)[C@](C)(F)C(=O)O[C@H](I)[C@@]2(C)OC(=O)N(CCCCn3cnc(-c4cccnc4)c3)[C@@H]2[C@@H](C)C(=O)[C@H](C)C1.
What is the InChIKey of (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is FQWFJGDSHNBHOB-ALMJNUJRSA-N. The full InChI is InChI=1S/C32H42FIN4O7/c1-20-16-30(3,43-6)12-11-24(39)31(4,33)28(41)44-27(34)32(5)26(21(2)25(20)40)38(29(42)45-32)15-8-7-14-37-18-23(36-19-37)22-10-9-13-35-17-22/h9-10,13,17-21,26-27H,7-8,11-12,14-16H2,1-6H3/t20-,21+,26-,27+,30+,31+,32+/m1/s1.
What are the key properties of (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 740.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,9S,11R,13R,14R)-5-fluoro-2-iodo-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 89371897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).