18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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

C37H34FN5O4 — CID 58745113

IUPAC18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCC4CCCN4C)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C37H34FN5O4/c1-41-16-7-9-23(41)12-15-40-33-28(38)18-26-34-36(33)47-32-19-25-24-10-3-4-11-30(24)46-31(25)20-29(32)43(34)21-27(35(26)44)37(45)42(2)17-13-22-8-5-6-14-39-22/h3-6,8,10-11,14,18-21,23,40H,7,9,12-13,15-17H2,1-2H3
InChIKeyIMHHOZVOWSYXOO-UHFFFAOYSA-N
MW631.71 g/mol
LogP6.74
Rot. Bonds8

About 18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58745113) has the molecular formula C37H34FN5O4 and a molecular weight of 631.71 g/mol. Its IUPAC name is 18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 CID58745113
Molecular FormulaC37H34FN5O4
Molecular Weight631.71 g/mol
Exact Mass631.26
IUPAC Name18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCC4CCCN4C)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C37H34FN5O4/c1-41-16-7-9-23(41)12-15-40-33-28(38)18-26-34-36(33)47-32-19-25-24-10-3-4-11-30(24)46-31(25)20-29(32)43(34)21-27(35(26)44)37(45)42(2)17-13-22-8-5-6-14-39-22/h3-6,8,10-11,14,18-21,23,40H,7,9,12-13,15-17H2,1-2H3
InChIKeyIMHHOZVOWSYXOO-UHFFFAOYSA-N
XLogP6.74
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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

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Frequently Asked Questions

What is the IUPAC name of 18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58745113) is 18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 CN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCC4CCCN4C)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 IMHHOZVOWSYXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN5O4/c1-41-16-7-9-23(41)12-15-40-33-28(38)18-26-34-36(33)47-32-19-25-24-10-3-4-11-30(24)46-31(25)20-29(32)43(34)21-27(35(26)44)37(45)42(2)17-13-22-8-5-6-14-39-22/h3-6,8,10-11,14,18-21,23,40H,7,9,12-13,15-17H2,1-2H3.
What are the key properties of 18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 631.71 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-N-methyl-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-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 58745113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).