12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

C23H26BrClF4N4O3 — CID 171756292

IUPAC12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
SMILESFc1c(Br)c(Cl)c2c3c(nc(OC[C@@H]4CCCNC[C@H](F)C4)nc13)N(CC(F)F)C1COCC1CO2
InChIInChI=1S/C23H26BrClF4N4O3/c24-17-18(25)21-16-20(19(17)29)31-23(36-7-11-2-1-3-30-5-13(26)4-11)32-22(16)33(6-15(27)28)14-10-34-8-12(14)9-35-21/h11-15,30H,1-10H2/t11-,12?,13-,14?/m1/s1
InChIKeyCULGMHBDTKOSPW-NELGMTEASA-N
MW597.84 g/mol
LogP4.77
Rot. Bonds5

About 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (PubChem CID 171756292) has the molecular formula C23H26BrClF4N4O3 and a molecular weight of 597.84 g/mol. Its IUPAC name is 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

Molecular Properties

Compound Name12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
PubChem CID171756292
Molecular FormulaC23H26BrClF4N4O3
Molecular Weight597.84 g/mol
Exact Mass596.08
IUPAC Name12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
SMILESFc1c(Br)c(Cl)c2c3c(nc(OC[C@@H]4CCCNC[C@H](F)C4)nc13)N(CC(F)F)C1COCC1CO2
InChIInChI=1S/C23H26BrClF4N4O3/c24-17-18(25)21-16-20(19(17)29)31-23(36-7-11-2-1-3-30-5-13(26)4-11)32-22(16)33(6-15(27)28)14-10-34-8-12(14)9-35-21/h11-15,30H,1-10H2/t11-,12?,13-,14?/m1/s1
InChIKeyCULGMHBDTKOSPW-NELGMTEASA-N
XLogP4.77
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.84
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The IUPAC name of 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (CID 171756292) is 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.
What is the SMILES notation for 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The canonical SMILES for 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is Fc1c(Br)c(Cl)c2c3c(nc(OC[C@@H]4CCCNC[C@H](F)C4)nc13)N(CC(F)F)C1COCC1CO2.
What is the InChIKey of 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The InChIKey is CULGMHBDTKOSPW-NELGMTEASA-N. The full InChI is InChI=1S/C23H26BrClF4N4O3/c24-17-18(25)21-16-20(19(17)29)31-23(36-7-11-2-1-3-30-5-13(26)4-11)32-22(16)33(6-15(27)28)14-10-34-8-12(14)9-35-21/h11-15,30H,1-10H2/t11-,12?,13-,14?/m1/s1.
What are the key properties of 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene has a molecular weight of 597.84 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is sourced from PubChem (CID 171756292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).