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

C36H36FN5O4 — CID 70954474

IUPAC18-(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
SMILESO=C(NCCN1CCCC1)c1cn2c3c(c(N4CC5CCCNC5C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)-c1ccccc1CO3
InChIInChI=1S/C36H36FN5O4/c37-27-14-25-32-35(33(27)41-17-21-7-5-9-38-28(21)19-41)46-31-16-30-24(23-8-2-1-6-22(23)20-45-30)15-29(31)42(32)18-26(34(25)43)36(44)39-10-13-40-11-3-4-12-40/h1-2,6,8,14-16,18,21,28,38H,3-5,7,9-13,17,19-20H2,(H,39,44)
InChIKeyRWUSQYUIZNMCQR-UHFFFAOYSA-N
MW621.71 g/mol
LogP4.81
Rot. Bonds5

About 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

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 (PubChem CID 70954474) has the molecular formula C36H36FN5O4 and a molecular weight of 621.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID70954474
Molecular FormulaC36H36FN5O4
Molecular Weight621.71 g/mol
Exact Mass621.28
IUPAC Name18-(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
SMILESO=C(NCCN1CCCC1)c1cn2c3c(c(N4CC5CCCNC5C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)-c1ccccc1CO3
InChIInChI=1S/C36H36FN5O4/c37-27-14-25-32-35(33(27)41-17-21-7-5-9-38-28(21)19-41)46-31-16-30-24(23-8-2-1-6-22(23)20-45-30)15-29(31)42(32)18-26(34(25)43)36(44)39-10-13-40-11-3-4-12-40/h1-2,6,8,14-16,18,21,28,38H,3-5,7,9-13,17,19-20H2,(H,39,44)
InChIKeyRWUSQYUIZNMCQR-UHFFFAOYSA-N
XLogP4.81
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.71
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-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 71096132
tert-butyl N-[(3S)-1-[19-fluoro-23-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]-22-oxo-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-decaen-18-yl]pyrrolidin-3-yl]carbamate
CID 71096027
18-[4-(dimethylamino)butylamino]-19-fluoro-N-(2-morpholin-4-ylethyl)-22-oxo-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 70954444
17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-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 58599101
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
14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-(2-morpholin-4-ylethyl)-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;14-(4-aminopiperidin-1-yl)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;14-[(3R)-3-aminopyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]-15-fluoro-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;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-18-oxo-N-(2-pyrrolidin-1-ylethyl)-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;14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(2-morpholin-4-ylethyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
CID 159942860
18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-17-[(3R)-3-(3-pyrrolidin-1-ylpropanoylamino)pyrrolidin-1-yl]-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 58744767
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCN1CCCC1)c1cn2c3c(c(N4CC5CCCNC5C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)-c1ccccc1CO3.
What is the InChIKey of 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?
The InChIKey is RWUSQYUIZNMCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN5O4/c37-27-14-25-32-35(33(27)41-17-21-7-5-9-38-28(21)19-41)46-31-16-30-24(23-8-2-1-6-22(23)20-45-30)15-29(31)42(32)18-26(34(25)43)36(44)39-10-13-40-11-3-4-12-40/h1-2,6,8,14-16,18,21,28,38H,3-5,7,9-13,17,19-20H2,(H,39,44).
What are the key properties of 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?
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 has a molecular weight of 621.71 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70954474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).