16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

C34H45F2N7O7 — CID 155912110

IUPAC16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCOCCC(=O)N1CCN(C(=O)c2ccn(C(F)F)n2)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1
InChIInChI=1S/C34H45F2N7O7/c1-5-50-16-10-29(45)41-15-14-40(33(46)25-8-13-43(39-25)34(35)36)12-9-28(44)37-19-22-7-6-11-42(20-22)32-23(21-41)17-24-26(38-32)18-27(47-2)31(49-4)30(24)48-3/h8,13,17-18,22,34H,5-7,9-12,14-16,19-21H2,1-4H3,(H,37,44)
InChIKeyWZLWPJSYKVPLIB-UHFFFAOYSA-N
MW701.77 g/mol
LogP3.49
Rot. Bonds9

About 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (PubChem CID 155912110) has the molecular formula C34H45F2N7O7 and a molecular weight of 701.77 g/mol. Its IUPAC name is 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.

Molecular Properties

Compound Name16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
PubChem CID155912110
Molecular FormulaC34H45F2N7O7
Molecular Weight701.77 g/mol
Exact Mass701.33
IUPAC Name16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCOCCC(=O)N1CCN(C(=O)c2ccn(C(F)F)n2)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1
InChIInChI=1S/C34H45F2N7O7/c1-5-50-16-10-29(45)41-15-14-40(33(46)25-8-13-43(39-25)34(35)36)12-9-28(44)37-19-22-7-6-11-42(20-22)32-23(21-41)17-24-26(38-32)18-27(47-2)31(49-4)30(24)48-3/h8,13,17-18,22,34H,5-7,9-12,14-16,19-21H2,1-4H3,(H,37,44)
InChIKeyWZLWPJSYKVPLIB-UHFFFAOYSA-N
XLogP3.49
TPSA140.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.77
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The IUPAC name of 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (CID 155912110) is 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.
What is the SMILES notation for 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The canonical SMILES for 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is CCOCCC(=O)N1CCN(C(=O)c2ccn(C(F)F)n2)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1.
What is the InChIKey of 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The InChIKey is WZLWPJSYKVPLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F2N7O7/c1-5-50-16-10-29(45)41-15-14-40(33(46)25-8-13-43(39-25)34(35)36)12-9-28(44)37-19-22-7-6-11-42(20-22)32-23(21-41)17-24-26(38-32)18-27(47-2)31(49-4)30(24)48-3/h8,13,17-18,22,34H,5-7,9-12,14-16,19-21H2,1-4H3,(H,37,44).
What are the key properties of 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one has a molecular weight of 701.77 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[1-(difluoromethyl)pyrazole-3-carbonyl]-13-(3-ethoxypropanoyl)-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is sourced from PubChem (CID 155912110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).