N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide

C28H35BrFN7O5S — CID 170200961

IUPACN-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Br)c(n1)Nc1cc(F)c(cc1N(C)S(C)(=O)=O)OCCCCO2
InChIInChI=1S/C28H35BrFN7O5S/c1-35-7-9-37(10-8-35)23-16-25(40-3)21-14-26(23)42-12-6-5-11-41-24-15-22(36(2)43(4,38)39)20(13-19(24)30)32-27-18(29)17-31-28(33-21)34-27/h13-17H,5-12H2,1-4H3,(H2,31,32,33,34)
InChIKeyNXMRTJFQURCJQI-UHFFFAOYSA-N
MW680.60 g/mol
LogP4.57
Rot. Bonds4

About N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide

N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide (PubChem CID 170200961) has the molecular formula C28H35BrFN7O5S and a molecular weight of 680.60 g/mol. Its IUPAC name is N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide
PubChem CID170200961
Molecular FormulaC28H35BrFN7O5S
Molecular Weight680.60 g/mol
Exact Mass679.16
IUPAC NameN-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Br)c(n1)Nc1cc(F)c(cc1N(C)S(C)(=O)=O)OCCCCO2
InChIInChI=1S/C28H35BrFN7O5S/c1-35-7-9-37(10-8-35)23-16-25(40-3)21-14-26(23)42-12-6-5-11-41-24-15-22(36(2)43(4,38)39)20(13-19(24)30)32-27-18(29)17-31-28(33-21)34-27/h13-17H,5-12H2,1-4H3,(H2,31,32,33,34)
InChIKeyNXMRTJFQURCJQI-UHFFFAOYSA-N
XLogP4.57
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide
CID 170200797
N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide
CID 163560524
N-[4-bromo-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-16-oxo-2,6,8,17,27-pentazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide
CID 166810911
N-[12-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-4-chloro-10-methoxy-14,20-dioxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9(26),10,12,21,24-nonaen-23-yl]-N-methylmethanesulfonamide
CID 170201075
N-[12-(4-acetylpiperazin-1-yl)-4-chloro-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide
CID 163466925
N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide
CID 166810865
N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide
CID 174111918
5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene
CID 143239617
N-[6-[[2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-fluoropyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-5-yl]-N-methylmethanesulfonamide
CID 171491266
N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278142
6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide
CID 59020415
N-[6-[[2-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methylmethanesulfonamide
CID 174039119

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide (CID 170200961) is N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Br)c(n1)Nc1cc(F)c(cc1N(C)S(C)(=O)=O)OCCCCO2.
What is the InChIKey of N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide?
The InChIKey is NXMRTJFQURCJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrFN7O5S/c1-35-7-9-37(10-8-35)23-16-25(40-3)21-14-26(23)42-12-6-5-11-41-24-15-22(36(2)43(4,38)39)20(13-19(24)30)32-27-18(29)17-31-28(33-21)34-27/h13-17H,5-12H2,1-4H3,(H2,31,32,33,34).
What are the key properties of N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide?
N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide has a molecular weight of 680.60 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 170200961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).