18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide

C39H41FN6O4 — CID 142953870

IUPAC18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide
SMILESCN(C=O)CCc1ccccn1.Cc1cn2c3c(c(NCCCN4CCN(C)CC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C30H29FN4O3.C9H12N2O/c1-18-17-35-23-16-25-20(19-6-3-4-7-24(19)37-25)15-26(23)38-30-27(22(31)14-21(28(30)35)29(18)36)32-8-5-9-34-12-10-33(2)11-13-34;1-11(8-12)7-5-9-4-2-3-6-10-9/h3-4,6-7,14-17,32H,5,8-13H2,1-2H3;2-4,6,8H,5,7H2,1H3
InChIKeyWHKIWKSUSIARMH-UHFFFAOYSA-N
MW676.79 g/mol
LogP6.21
Rot. Bonds9

About 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide

18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide (PubChem CID 142953870) has the molecular formula C39H41FN6O4 and a molecular weight of 676.79 g/mol. Its IUPAC name is 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide.

Molecular Properties

Compound Name18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide
PubChem CID142953870
Molecular FormulaC39H41FN6O4
Molecular Weight676.79 g/mol
Exact Mass676.32
IUPAC Name18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide
SMILESCN(C=O)CCc1ccccn1.Cc1cn2c3c(c(NCCCN4CCN(C)CC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C30H29FN4O3.C9H12N2O/c1-18-17-35-23-16-25-20(19-6-3-4-7-24(19)37-25)15-26(23)38-30-27(22(31)14-21(28(30)35)29(18)36)32-8-5-9-34-12-10-33(2)11-13-34;1-11(8-12)7-5-9-4-2-3-6-10-9/h3-4,6-7,14-17,32H,5,8-13H2,1-2H3;2-4,6,8H,5,7H2,1H3
InChIKeyWHKIWKSUSIARMH-UHFFFAOYSA-N
XLogP6.21
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-methoxydibenzofuran-3-yl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 2098333
N-(2-methoxydibenzofuran-3-yl)-6-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 2220529
N-(2-methoxydibenzo[b,d]furan-3-yl)isonicotinamide
CID 2684593
N-(2-methoxydibenzofuran-3-yl)-6-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 2965581
2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 44535506
2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
CID 44535511
N-(2-piperidin-1-ylethyl)-2-[[11-(2-piperidin-1-ylethylamino)-[1]benzofuro[3,2-b]quinolin-7-yl]oxy]acetamide
CID 137640763
2-methoxy-N-(2-pyridinylmethyl)-3-dibenzofuranamine
CID 2877970
N-(2-methoxydibenzo[b,d]furan-3-yl)-2-(2-pyridinyl)-4-quinolinecarboxamide
CID 2353053
2-(4-ethylpyridin-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2489195
N-(2-methoxy-3-dibenzofuranyl)-3-pyridinecarboxamide
CID 4879767
5-methyl-7-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-N-(2-morpholin-4-ylethyl)-[1]benzofuro[3,2-b]quinolin-5-ium-11-amine diiodide
CID 137634217

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide?
The IUPAC name of 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide (CID 142953870) is 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide.
What is the SMILES notation for 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide?
The canonical SMILES for 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide is CN(C=O)CCc1ccccn1.Cc1cn2c3c(c(NCCCN4CCN(C)CC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide?
The InChIKey is WHKIWKSUSIARMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3.C9H12N2O/c1-18-17-35-23-16-25-20(19-6-3-4-7-24(19)37-25)15-26(23)38-30-27(22(31)14-21(28(30)35)29(18)36)32-8-5-9-34-12-10-33(2)11-13-34;1-11(8-12)7-5-9-4-2-3-6-10-9/h3-4,6-7,14-17,32H,5,8-13H2,1-2H3;2-4,6,8H,5,7H2,1H3.
What are the key properties of 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide?
18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide has a molecular weight of 676.79 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-22-methyl-17-[3-(4-methylpiperazin-1-yl)propylamino]-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-decaen-21-one;N-methyl-N-(2-pyridin-2-ylethyl)formamide is sourced from PubChem (CID 142953870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).