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

C27H28ClFN4O4 — CID 59751828

IUPAC5-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
SMILESO=C(NCCN1CCCC1)c1cn2c3c(c(NCC4CCCO4)c(F)cc3c1=O)Oc1cc(Cl)ccc1-2
InChIInChI=1S/C27H28ClFN4O4/c28-16-5-6-21-22(12-16)37-26-23(31-14-17-4-3-11-36-17)20(29)13-18-24(26)33(21)15-19(25(18)34)27(35)30-7-10-32-8-1-2-9-32/h5-6,12-13,15,17,31H,1-4,7-11,14H2,(H,30,35)
InChIKeyUGYICDVQMMSESD-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.31
Rot. Bonds7

About 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

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 (PubChem CID 59751828) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID59751828
Molecular FormulaC27H28ClFN4O4
Molecular Weight527.00 g/mol
Exact Mass526.18
IUPAC Name5-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
SMILESO=C(NCCN1CCCC1)c1cn2c3c(c(NCC4CCCO4)c(F)cc3c1=O)Oc1cc(Cl)ccc1-2
InChIInChI=1S/C27H28ClFN4O4/c28-16-5-6-21-22(12-16)37-26-23(31-14-17-4-3-11-36-17)20(29)13-18-24(26)33(21)15-19(25(18)34)27(35)30-7-10-32-8-1-2-9-32/h5-6,12-13,15,17,31H,1-4,7-11,14H2,(H,30,35)
InChIKeyUGYICDVQMMSESD-UHFFFAOYSA-N
XLogP4.31
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-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 58743963
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
15-fluoro-N-(2-morpholin-4-ylethyl)-14-(3-morpholin-4-ylpropanoylamino)-18-oxo-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 58744579
15-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-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 58744068
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
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-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 11410837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCN1CCCC1)c1cn2c3c(c(NCC4CCCO4)c(F)cc3c1=O)Oc1cc(Cl)ccc1-2.
What is the InChIKey of 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?
The InChIKey is UGYICDVQMMSESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c28-16-5-6-21-22(12-16)37-26-23(31-14-17-4-3-11-36-17)20(29)13-18-24(26)33(21)15-19(25(18)34)27(35)30-7-10-32-8-1-2-9-32/h5-6,12-13,15,17,31H,1-4,7-11,14H2,(H,30,35).
What are the key properties of 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?
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 has a molecular weight of 527.00 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59751828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).