18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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

C35H33FN6O4 — CID 58744155

IUPAC18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCCn3ccnc3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C35H33FN6O4/c1-40-13-4-6-21(40)9-11-38-31-26(36)16-24-32-34(31)46-30-17-23-22-7-2-3-8-28(22)45-29(23)18-27(30)42(32)19-25(33(24)43)35(44)39-10-5-14-41-15-12-37-20-41/h2-3,7-8,12,15-21,38H,4-6,9-11,13-14H2,1H3,(H,39,44)
InChIKeyLWONLHSTARAJQI-UHFFFAOYSA-N
MW620.69 g/mol
LogP6.05
Rot. Bonds9

About 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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

18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58744155) has the molecular formula C35H33FN6O4 and a molecular weight of 620.69 g/mol. Its IUPAC name is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 Name18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 CID58744155
Molecular FormulaC35H33FN6O4
Molecular Weight620.69 g/mol
Exact Mass620.25
IUPAC Name18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCCn3ccnc3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C35H33FN6O4/c1-40-13-4-6-21(40)9-11-38-31-26(36)16-24-32-34(31)46-30-17-23-22-7-2-3-8-28(22)45-29(23)18-27(30)42(32)19-25(33(24)43)35(44)39-10-5-14-41-15-12-37-20-41/h2-3,7-8,12,15-21,38H,4-6,9-11,13-14H2,1H3,(H,39,44)
InChIKeyLWONLHSTARAJQI-UHFFFAOYSA-N
XLogP6.05
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58744155) is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCCn3ccnc3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12.
What is the InChIKey of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 LWONLHSTARAJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O4/c1-40-13-4-6-21(40)9-11-38-31-26(36)16-24-32-34(31)46-30-17-23-22-7-2-3-8-28(22)45-29(23)18-27(30)42(32)19-25(33(24)43)35(44)39-10-5-14-41-15-12-37-20-41/h2-3,7-8,12,15-21,38H,4-6,9-11,13-14H2,1H3,(H,39,44).
What are the key properties of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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?
18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 620.69 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58744155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).