13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one

C25H25FN2O4S — CID 167605142

IUPAC13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one
SMILESCc1cc2c(c(C(C)C)c1)CC(=O)NS(=O)(=O)c1cc(ccc1F)CCOc1cc-2ccn1
InChIInChI=1S/C25H25FN2O4S/c1-15(2)19-10-16(3)11-20-18-6-8-27-25(13-18)32-9-7-17-4-5-22(26)23(12-17)33(30,31)28-24(29)14-21(19)20/h4-6,8,10-13,15H,7,9,14H2,1-3H3,(H,28,29)
InChIKeyMZAXYUSSMBMAQR-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.30
Rot. Bonds1

About 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one

13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one (PubChem CID 167605142) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one.

Molecular Properties

Compound Name13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one
PubChem CID167605142
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one
SMILESCc1cc2c(c(C(C)C)c1)CC(=O)NS(=O)(=O)c1cc(ccc1F)CCOc1cc-2ccn1
InChIInChI=1S/C25H25FN2O4S/c1-15(2)19-10-16(3)11-20-18-6-8-27-25(13-18)32-9-7-17-4-5-22(26)23(12-17)33(30,31)28-24(29)14-21(19)20/h4-6,8,10-13,15H,7,9,14H2,1-3H3,(H,28,29)
InChIKeyMZAXYUSSMBMAQR-UHFFFAOYSA-N
XLogP4.30
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one?
The IUPAC name of 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one (CID 167605142) is 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one.
What is the SMILES notation for 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one?
The canonical SMILES for 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one is Cc1cc2c(c(C(C)C)c1)CC(=O)NS(=O)(=O)c1cc(ccc1F)CCOc1cc-2ccn1.
What is the InChIKey of 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one?
The InChIKey is MZAXYUSSMBMAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-15(2)19-10-16(3)11-20-18-6-8-27-25(13-18)32-9-7-17-4-5-22(26)23(12-17)33(30,31)28-24(29)14-21(19)20/h4-6,8,10-13,15H,7,9,14H2,1-3H3,(H,28,29).
What are the key properties of 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one?
13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one has a molecular weight of 468.55 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11λ6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one is sourced from PubChem (CID 167605142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).