18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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

C33H32FN5O5 — CID 58744740

IUPAC18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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
SMILESCN1CCN(C(=O)c2cn3c4c(c(NCCN5CCOCC5)c(F)cc4c2=O)Oc2cc4c(cc2-3)oc2ccccc24)CC1
InChIInChI=1S/C33H32FN5O5/c1-36-8-10-38(11-9-36)33(41)23-19-39-25-18-27-21(20-4-2-3-5-26(20)43-27)17-28(25)44-32-29(24(34)16-22(30(32)39)31(23)40)35-6-7-37-12-14-42-15-13-37/h2-5,16-19,35H,6-15H2,1H3
InChIKeyUOIXSTDNSBKADG-UHFFFAOYSA-N
MW597.65 g/mol
LogP4.27
Rot. Bonds5

About 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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

18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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 (PubChem CID 58744740) has the molecular formula C33H32FN5O5 and a molecular weight of 597.65 g/mol. Its IUPAC name is 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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.

Molecular Properties

Compound Name18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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
PubChem CID58744740
Molecular FormulaC33H32FN5O5
Molecular Weight597.65 g/mol
Exact Mass597.24
IUPAC Name18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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
SMILESCN1CCN(C(=O)c2cn3c4c(c(NCCN5CCOCC5)c(F)cc4c2=O)Oc2cc4c(cc2-3)oc2ccccc24)CC1
InChIInChI=1S/C33H32FN5O5/c1-36-8-10-38(11-9-36)33(41)23-19-39-25-18-27-21(20-4-2-3-5-26(20)43-27)17-28(25)44-32-29(24(34)16-22(30(32)39)31(23)40)35-6-7-37-12-14-42-15-13-37/h2-5,16-19,35H,6-15H2,1H3
InChIKeyUOIXSTDNSBKADG-UHFFFAOYSA-N
XLogP4.27
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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 with MolForge

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Related Compounds

18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-pyrrolidin-1-ylethylamino)-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
CID 58744370
18-fluoro-17-(2-morpholin-4-ylethylamino)-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-carboxylic acid
CID 58745074
18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-22-(morpholine-4-carbonyl)-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
CID 58744875
18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-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 142953769
11-fluoro-15-(4-methylpiperazine-1-carbonyl)-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one
CID 58744673
17-[4-(dimethylamino)butylamino]-18-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-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 58744434
18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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 59693584
15-fluoro-14-[3-(4-methylpiperazin-1-yl)propylamino]-19-(morpholine-4-carbonyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaen-18-one
CID 58744473
18-fluoro-17-[2-(1-methylpyrrolidin-2-yl)ethylamino]-21-oxo-N-(2-piperidin-1-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 142953542
N-[(3R)-1-[18-fluoro-22-(morpholine-4-carbonyl)-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-decaen-17-yl]pyrrolidin-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 58744902
N-[(3R)-1-[18-fluoro-22-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pyrrolidine-1-carbonyl]-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-decaen-17-yl]pyrrolidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 69098172
11-fluoro-N-(2-morpholin-4-ylethyl)-10-(2-morpholin-4-ylethylamino)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
CID 58744844

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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?
The IUPAC name of 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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 (CID 58744740) is 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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.
What is the SMILES notation for 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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?
The canonical SMILES for 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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 is CN1CCN(C(=O)c2cn3c4c(c(NCCN5CCOCC5)c(F)cc4c2=O)Oc2cc4c(cc2-3)oc2ccccc24)CC1.
What is the InChIKey of 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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?
The InChIKey is UOIXSTDNSBKADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O5/c1-36-8-10-38(11-9-36)33(41)23-19-39-25-18-27-21(20-4-2-3-5-26(20)43-27)17-28(25)44-32-29(24(34)16-22(30(32)39)31(23)40)35-6-7-37-12-14-42-15-13-37/h2-5,16-19,35H,6-15H2,1H3.
What are the key properties of 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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?
18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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 has a molecular weight of 597.65 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-22-(4-methylpiperazine-1-carbonyl)-17-(2-morpholin-4-ylethylamino)-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 is sourced from PubChem (CID 58744740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).