18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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

C38H37FN6O4 — CID 58744545

IUPAC18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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
SMILESCN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)N(C)CCc4ccccn4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)CC1
InChIInChI=1S/C38H37FN6O4/c1-42-16-18-44(19-17-42)14-7-13-41-34-29(39)20-27-35-37(34)49-33-21-26-25-9-3-4-10-31(25)48-32(26)22-30(33)45(35)23-28(36(27)46)38(47)43(2)15-11-24-8-5-6-12-40-24/h3-6,8-10,12,20-23,41H,7,11,13-19H2,1-2H3
InChIKeyRZFBJHMWPMZEEU-UHFFFAOYSA-N
MW660.75 g/mol
LogP5.89
Rot. Bonds9

About 18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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 58744545) has the molecular formula C38H37FN6O4 and a molecular weight of 660.75 g/mol. Its IUPAC name is 18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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 CID58744545
Molecular FormulaC38H37FN6O4
Molecular Weight660.75 g/mol
Exact Mass660.29
IUPAC Name18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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
SMILESCN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)N(C)CCc4ccccn4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)CC1
InChIInChI=1S/C38H37FN6O4/c1-42-16-18-44(19-17-42)14-7-13-41-34-29(39)20-27-35-37(34)49-33-21-26-25-9-3-4-10-31(25)48-32(26)22-30(33)45(35)23-28(36(27)46)38(47)43(2)15-11-24-8-5-6-12-40-24/h3-6,8-10,12,20-23,41H,7,11,13-19H2,1-2H3
InChIKeyRZFBJHMWPMZEEU-UHFFFAOYSA-N
XLogP5.89
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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 58744545) is 18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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 CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)N(C)CCc4ccccn4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)CC1.
What is the InChIKey of 18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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 RZFBJHMWPMZEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O4/c1-42-16-18-44(19-17-42)14-7-13-41-34-29(39)20-27-35-37(34)49-33-21-26-25-9-3-4-10-31(25)48-32(26)22-30(33)45(35)23-28(36(27)46)38(47)43(2)15-11-24-8-5-6-12-40-24/h3-6,8-10,12,20-23,41H,7,11,13-19H2,1-2H3.
What are the key properties of 18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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 660.75 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-N-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-N-(2-pyridin-2-ylethyl)-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 58744545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).