17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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

C36H34FN5O4 — CID 58743964

IUPAC17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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(C)CCCCNc1c(F)cc2c(=O)c(C(=O)N(C)CCc3ccccn3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C36H34FN5O4/c1-40(2)16-9-8-15-39-32-27(37)18-25-33-35(32)46-31-19-24-23-11-4-5-12-29(23)45-30(24)20-28(31)42(33)21-26(34(25)43)36(44)41(3)17-13-22-10-6-7-14-38-22/h4-7,10-12,14,18-21,39H,8-9,13,15-17H2,1-3H3
InChIKeyBVFMCZSDXMNGNT-UHFFFAOYSA-N
MW619.70 g/mol
LogP6.60
Rot. Bonds10

About 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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

17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 58743964) has the molecular formula C36H34FN5O4 and a molecular weight of 619.70 g/mol. Its IUPAC name is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 Name17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 CID58743964
Molecular FormulaC36H34FN5O4
Molecular Weight619.70 g/mol
Exact Mass619.26
IUPAC Name17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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(C)CCCCNc1c(F)cc2c(=O)c(C(=O)N(C)CCc3ccccn3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C36H34FN5O4/c1-40(2)16-9-8-15-39-32-27(37)18-25-33-35(32)46-31-19-24-23-11-4-5-12-29(23)45-30(24)20-28(31)42(33)21-26(34(25)43)36(44)41(3)17-13-22-10-6-7-14-38-22/h4-7,10-12,14,18-21,39H,8-9,13,15-17H2,1-3H3
InChIKeyBVFMCZSDXMNGNT-UHFFFAOYSA-N
XLogP6.60
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 58743964) is 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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(C)CCCCNc1c(F)cc2c(=O)c(C(=O)N(C)CCc3ccccn3)cn3c2c1Oc1cc2c(cc1-3)oc1ccccc12.
What is the InChIKey of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 BVFMCZSDXMNGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O4/c1-40(2)16-9-8-15-39-32-27(37)18-25-33-35(32)46-31-19-24-23-11-4-5-12-29(23)45-30(24)20-28(31)42(33)21-26(34(25)43)36(44)41(3)17-13-22-10-6-7-14-38-22/h4-7,10-12,14,18-21,39H,8-9,13,15-17H2,1-3H3.
What are the key properties of 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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?
17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 619.70 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(dimethylamino)butylamino]-18-fluoro-N-methyl-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 58743964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).