(7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

C26H26ClFN6O2 — CID 155783775

IUPAC(7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)c2c3c(ncnc3c1F)N1CCNC[C@H]1CO2
InChIInChI=1S/C26H26ClFN6O2/c1-14-5-6-16-23(32-13-34(16)17-4-2-3-9-35-17)18(14)19-21(27)25-20-24(22(19)28)30-12-31-26(20)33-8-7-29-10-15(33)11-36-25/h5-6,12-13,15,17,29H,2-4,7-11H2,1H3/t15-,17?/m0/s1
InChIKeyJMBDRZYTTZYZNW-MYJWUSKBSA-N
MW508.99 g/mol
LogP4.62
Rot. Bonds2

About (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

(7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (PubChem CID 155783775) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

Molecular Properties

Compound Name(7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
PubChem CID155783775
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Name(7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
SMILESCc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)c2c3c(ncnc3c1F)N1CCNC[C@H]1CO2
InChIInChI=1S/C26H26ClFN6O2/c1-14-5-6-16-23(32-13-34(16)17-4-2-3-9-35-17)18(14)19-21(27)25-20-24(22(19)28)30-12-31-26(20)33-8-7-29-10-15(33)11-36-25/h5-6,12-13,15,17,29H,2-4,7-11H2,1H3/t15-,17?/m0/s1
InChIKeyJMBDRZYTTZYZNW-MYJWUSKBSA-N
XLogP4.62
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The IUPAC name of (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (CID 155783775) is (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.
What is the SMILES notation for (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The canonical SMILES for (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is Cc1ccc2c(ncn2C2CCCCO2)c1-c1c(Cl)c2c3c(ncnc3c1F)N1CCNC[C@H]1CO2.
What is the InChIKey of (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The InChIKey is JMBDRZYTTZYZNW-MYJWUSKBSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-14-5-6-16-23(32-13-34(16)17-4-2-3-9-35-17)18(14)19-21(27)25-20-24(22(19)28)30-12-31-26(20)33-8-7-29-10-15(33)11-36-25/h5-6,12-13,15,17,29H,2-4,7-11H2,1H3/t15-,17?/m0/s1.
What are the key properties of (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
(7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene has a molecular weight of 508.99 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-11-chloro-13-fluoro-12-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is sourced from PubChem (CID 155783775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).