(3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C24H25FN4O3S — CID 91800558

IUPAC(3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCN(CC(O)c2cc3c(cn2)OCS3)CC1
InChIInChI=1S/C24H25FN4O3S/c25-17-3-1-15-2-4-22(31)29-12-16(23(17)24(15)29)11-27-5-7-28(8-6-27)13-19(30)18-9-21-20(10-26-18)32-14-33-21/h1-4,9-10,16,19,30H,5-8,11-14H2/t16-,19?/m1/s1
InChIKeySNTLNXLEMNIQBQ-VTBWFHPJSA-N
MW468.55 g/mol
LogP2.43
Rot. Bonds5

About (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

(3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 91800558) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID91800558
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name(3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCN(CC(O)c2cc3c(cn2)OCS3)CC1
InChIInChI=1S/C24H25FN4O3S/c25-17-3-1-15-2-4-22(31)29-12-16(23(17)24(15)29)11-27-5-7-28(8-6-27)13-19(30)18-9-21-20(10-26-18)32-14-33-21/h1-4,9-10,16,19,30H,5-8,11-14H2/t16-,19?/m1/s1
InChIKeySNTLNXLEMNIQBQ-VTBWFHPJSA-N
XLogP2.43
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 91800558) is (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCN(CC(O)c2cc3c(cn2)OCS3)CC1.
What is the InChIKey of (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is SNTLNXLEMNIQBQ-VTBWFHPJSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c25-17-3-1-15-2-4-22(31)29-12-16(23(17)24(15)29)11-27-5-7-28(8-6-27)13-19(30)18-9-21-20(10-26-18)32-14-33-21/h1-4,9-10,16,19,30H,5-8,11-14H2/t16-,19?/m1/s1.
What are the key properties of (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
(3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 468.55 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-3-[[4-[2-hydroxy-2-([1,3]oxathiolo[5,4-c]pyridin-6-yl)ethyl]piperazin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 91800558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).