6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide

C33H39FN6O6 — CID 75311231

IUPAC6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide
SMILESCC(=O)NC1CC2COc3ccc(F)cc3C(=O)N(C)C(C(=O)NCCc3c[nH]c4ccccc34)CCC(=O)N(C)CC(=O)N2C1
InChIInChI=1S/C33H39FN6O6/c1-20(41)37-23-15-24-19-46-29-10-8-22(34)14-26(29)33(45)39(3)28(9-11-30(42)38(2)18-31(43)40(24)17-23)32(44)35-13-12-21-16-36-27-7-5-4-6-25(21)27/h4-8,10,14,16,23-24,28,36H,9,11-13,15,17-19H2,1-3H3,(H,35,44)(H,37,41)
InChIKeyMRUCNZBYTQGXFD-UHFFFAOYSA-N
MW634.71 g/mol
LogP1.84
Rot. Bonds5

About 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide

6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide (PubChem CID 75311231) has the molecular formula C33H39FN6O6 and a molecular weight of 634.71 g/mol. Its IUPAC name is 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide.

Molecular Properties

Compound Name6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide
PubChem CID75311231
Molecular FormulaC33H39FN6O6
Molecular Weight634.71 g/mol
Exact Mass634.29
IUPAC Name6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide
SMILESCC(=O)NC1CC2COc3ccc(F)cc3C(=O)N(C)C(C(=O)NCCc3c[nH]c4ccccc34)CCC(=O)N(C)CC(=O)N2C1
InChIInChI=1S/C33H39FN6O6/c1-20(41)37-23-15-24-19-46-29-10-8-22(34)14-26(29)33(45)39(3)28(9-11-30(42)38(2)18-31(43)40(24)17-23)32(44)35-13-12-21-16-36-27-7-5-4-6-25(21)27/h4-8,10,14,16,23-24,28,36H,9,11-13,15,17-19H2,1-3H3,(H,35,44)(H,37,41)
InChIKeyMRUCNZBYTQGXFD-UHFFFAOYSA-N
XLogP1.84
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.71
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide with MolForge

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Related Compounds

CID 9941444
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CID 44583388
CID 44583388
CID 10618968
CID 10618968
CID 11316467
CID 11316467
CID 11327798
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CID 25138907
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CID 44589076
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CID 2227674
CID 2227674
CID 44176151
CID 44176151

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide?
The IUPAC name of 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide (CID 75311231) is 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide.
What is the SMILES notation for 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide?
The canonical SMILES for 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide is CC(=O)NC1CC2COc3ccc(F)cc3C(=O)N(C)C(C(=O)NCCc3c[nH]c4ccccc34)CCC(=O)N(C)CC(=O)N2C1.
What is the InChIKey of 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide?
The InChIKey is MRUCNZBYTQGXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O6/c1-20(41)37-23-15-24-19-46-29-10-8-22(34)14-26(29)33(45)39(3)28(9-11-30(42)38(2)18-31(43)40(24)17-23)32(44)35-13-12-21-16-36-27-7-5-4-6-25(21)27/h4-8,10,14,16,23-24,28,36H,9,11-13,15,17-19H2,1-3H3,(H,35,44)(H,37,41).
What are the key properties of 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide?
6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide has a molecular weight of 634.71 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-20-fluoro-N-[2-(1H-indol-3-yl)ethyl]-11,16-dimethyl-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxamide is sourced from PubChem (CID 75311231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).