17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

C34H33FN6O4 — CID 58744424

IUPAC17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
SMILESCN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)NCCCn3ccnc3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C34H33FN6O4/c1-39(2)13-6-5-10-37-30-25(35)16-23-31-33(30)45-29-17-22-21-8-3-4-9-27(21)44-28(22)18-26(29)41(31)19-24(32(23)42)34(43)38-11-7-14-40-15-12-36-20-40/h3-4,8-9,12,15-20,37H,5-7,10-11,13-14H2,1-2H3,(H,38,43)
InChIKeyUSEFOVKSNXPHTR-UHFFFAOYSA-N
MW608.67 g/mol
LogP5.91
Rot. Bonds11

About 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 58744424) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

Molecular Properties

Compound Name17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
PubChem CID58744424
Molecular FormulaC34H33FN6O4
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC Name17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
SMILESCN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)NCCCn3ccnc3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C34H33FN6O4/c1-39(2)13-6-5-10-37-30-25(35)16-23-31-33(30)45-29-17-22-21-8-3-4-9-27(21)44-28(22)18-26(29)41(31)19-24(32(23)42)34(43)38-11-7-14-40-15-12-36-20-40/h3-4,8-9,12,15-20,37H,5-7,10-11,13-14H2,1-2H3,(H,38,43)
InChIKeyUSEFOVKSNXPHTR-UHFFFAOYSA-N
XLogP5.91
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The IUPAC name of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (CID 58744424) is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.
What is the SMILES notation for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The canonical SMILES for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is CN(C)CCCCNc1c(F)cc2c(=O)c(C(=O)NCCCn3ccnc3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12.
What is the InChIKey of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The InChIKey is USEFOVKSNXPHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O4/c1-39(2)13-6-5-10-37-30-25(35)16-23-31-33(30)45-29-17-22-21-8-3-4-9-27(21)44-28(22)18-26(29)41(31)19-24(32(23)42)34(43)38-11-7-14-40-15-12-36-20-40/h3-4,8-9,12,15-20,37H,5-7,10-11,13-14H2,1-2H3,(H,38,43).
What are the key properties of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 608.67 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-(3-imidazol-1-ylpropyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 58744424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).