11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C24H18ClFN2O4S — CID 25216788

IUPAC11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(S(C)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C24H18ClFN2O4S/c1-3-13-6-7-19-16(9-13)21-15-5-4-8-27-23(15)32-24(29)22(21)28(19)12-14-10-20(33(2,30)31)17(25)11-18(14)26/h4-11H,3,12H2,1-2H3
InChIKeyXKULUZHCPSDYRM-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.10
Rot. Bonds4

About 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 25216788) has the molecular formula C24H18ClFN2O4S and a molecular weight of 484.94 g/mol. Its IUPAC name is 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID25216788
Molecular FormulaC24H18ClFN2O4S
Molecular Weight484.94 g/mol
Exact Mass484.07
IUPAC Name11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESCCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(S(C)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C24H18ClFN2O4S/c1-3-13-6-7-19-16(9-13)21-15-5-4-8-27-23(15)32-24(29)22(21)28(19)12-14-10-20(33(2,30)31)17(25)11-18(14)26/h4-11H,3,12H2,1-2H3
InChIKeyXKULUZHCPSDYRM-UHFFFAOYSA-N
XLogP5.10
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 25216788) is 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is CCc1ccc2c(c1)c1c3cccnc3oc(=O)c1n2Cc1cc(S(C)(=O)=O)c(Cl)cc1F.
What is the InChIKey of 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is XKULUZHCPSDYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4S/c1-3-13-6-7-19-16(9-13)21-15-5-4-8-27-23(15)32-24(29)22(21)28(19)12-14-10-20(33(2,30)31)17(25)11-18(14)26/h4-11H,3,12H2,1-2H3.
What are the key properties of 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 484.94 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-chloro-2-fluoro-5-methylsulfonylphenyl)methyl]-15-ethyl-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 25216788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).