18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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

C37H34FN7O5 — CID 58744992

IUPAC18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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
SMILESO=C(c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C37H34FN7O5/c38-27-19-25-33-35(32(27)39-9-4-10-42-15-17-48-18-16-42)50-31-20-24-23-5-1-2-6-29(23)49-30(24)21-28(31)45(33)22-26(34(25)46)36(47)43-11-13-44(14-12-43)37-40-7-3-8-41-37/h1-3,5-8,19-22,39H,4,9-18H2
InChIKeyQURCAMJKNANCNH-UHFFFAOYSA-N
MW675.72 g/mol
LogP5.02
Rot. Bonds7

About 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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

18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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 (PubChem CID 58744992) has the molecular formula C37H34FN7O5 and a molecular weight of 675.72 g/mol. Its IUPAC name is 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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.

Molecular Properties

Compound Name18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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
PubChem CID58744992
Molecular FormulaC37H34FN7O5
Molecular Weight675.72 g/mol
Exact Mass675.26
IUPAC Name18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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
SMILESO=C(c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C37H34FN7O5/c38-27-19-25-33-35(32(27)39-9-4-10-42-15-17-48-18-16-42)50-31-20-24-23-5-1-2-6-29(23)49-30(24)21-28(31)45(33)22-26(34(25)46)36(47)43-11-13-44(14-12-43)37-40-7-3-8-41-37/h1-3,5-8,19-22,39H,4,9-18H2
InChIKeyQURCAMJKNANCNH-UHFFFAOYSA-N
XLogP5.02
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.72
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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 with MolForge

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Related Compounds

N-(2-methoxydibenzo[b,d]furan-3-yl)-2-(2-pyridinyl)-4-quinolinecarboxamide
CID 2353053
8-Ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 2967744
11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide
CID 11227814
18-fluoro-N-methyl-17-(3-methylpyrrolidin-1-yl)-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 57596916
Ethyl 18-fluoro-17-(3-imidazol-1-ylpropylamino)-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-carboxylate
CID 58727397
17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(3-imidazol-1-ylpropyl)-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 58743923
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
17-(3-aminopyrrolidin-1-yl)-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 58743973
17,18-difluoro-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 58743974
N-[1-[11-fluoro-14-oxo-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]-1-benzofuran-2-carboxamide
CID 58743980
18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[(3R)-3-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]amino]pyrrolidin-1-yl]-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 58744022
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-(3-imidazol-1-ylpropylamino)propanamide
CID 58744028

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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?
The IUPAC name of 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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 58744992) is 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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.
What is the SMILES notation for 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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?
The canonical SMILES for 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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 is O=C(c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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?
The InChIKey is QURCAMJKNANCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN7O5/c38-27-19-25-33-35(32(27)39-9-4-10-42-15-17-48-18-16-42)50-31-20-24-23-5-1-2-6-29(23)49-30(24)21-28(31)45(33)22-26(34(25)46)36(47)43-11-13-44(14-12-43)37-40-7-3-8-41-37/h1-3,5-8,19-22,39H,4,9-18H2.
What are the key properties of 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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?
18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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 has a molecular weight of 675.72 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-17-(3-morpholin-4-ylpropylamino)-22-(4-pyrimidin-2-ylpiperazine-1-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 is sourced from PubChem (CID 58744992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).