5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

C29H33ClFN5O3 — CID 59751836

IUPAC5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
SMILESCC(C)N1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCCC4)cn4c3c2Oc2cc(Cl)ccc2-4)CC1
InChIInChI=1S/C29H33ClFN5O3/c1-18(2)34-11-13-35(14-12-34)26-22(31)16-20-25-28(26)39-24-15-19(30)5-6-23(24)36(25)17-21(27(20)37)29(38)32-7-10-33-8-3-4-9-33/h5-6,15-18H,3-4,7-14H2,1-2H3,(H,32,38)
InChIKeyLXHRYSHCFMDCDS-UHFFFAOYSA-N
MW554.07 g/mol
LogP4.24
Rot. Bonds6

About 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide (PubChem CID 59751836) has the molecular formula C29H33ClFN5O3 and a molecular weight of 554.07 g/mol. Its IUPAC name is 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide.

Molecular Properties

Compound Name5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
PubChem CID59751836
Molecular FormulaC29H33ClFN5O3
Molecular Weight554.07 g/mol
Exact Mass553.23
IUPAC Name5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
SMILESCC(C)N1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCCC4)cn4c3c2Oc2cc(Cl)ccc2-4)CC1
InChIInChI=1S/C29H33ClFN5O3/c1-18(2)34-11-13-35(14-12-34)26-22(31)16-20-25-28(26)39-24-15-19(30)5-6-23(24)36(25)17-21(27(20)37)29(38)32-7-10-33-8-3-4-9-33/h5-6,15-18H,3-4,7-14H2,1-2H3,(H,32,38)
InChIKeyLXHRYSHCFMDCDS-UHFFFAOYSA-N
XLogP4.24
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.07
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide with MolForge

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Related Compounds

5-chloro-11-fluoro-10-[4-(2-methylpropanoyl)piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751807
5-chloro-11-fluoro-10-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751741
ethane;11-fluoro-N-(2-morpholin-4-ylethyl)-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxamide
CID 142953748
10-(4-acetylpiperazin-1-yl)-5-chloro-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751690
5-chloro-11-fluoro-14-oxo-10-(oxolan-2-ylmethylamino)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751828
4-chloro-10,11-difluoro-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide;ethyl 4-chloro-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 162178057
4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide
CID 59751753
14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-N-(4-pyrrolidin-1-ylbutyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 58744889
17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-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 58727407
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
N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-14-pyrrolidin-1-yl-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxamide
CID 142953706
18-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-19-fluoro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide
CID 70954474

Frequently Asked Questions

What is the IUPAC name of 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?
The IUPAC name of 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide (CID 59751836) is 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide.
What is the SMILES notation for 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?
The canonical SMILES for 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide is CC(C)N1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCCC4)cn4c3c2Oc2cc(Cl)ccc2-4)CC1.
What is the InChIKey of 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?
The InChIKey is LXHRYSHCFMDCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O3/c1-18(2)34-11-13-35(14-12-34)26-22(31)16-20-25-28(26)39-24-15-19(30)5-6-23(24)36(25)17-21(27(20)37)29(38)32-7-10-33-8-3-4-9-33/h5-6,15-18H,3-4,7-14H2,1-2H3,(H,32,38).
What are the key properties of 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?
5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide has a molecular weight of 554.07 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide is sourced from PubChem (CID 59751836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).