(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C23H24FN5O4S — CID 25104215

IUPAC(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESO=c1ccc2ncc(F)c3c2n1[C@H](CN1C[C@H](CNCc2cc4c(cn2)OCS4)[C@H](O)C1)CO3
InChIInChI=1S/C23H24FN5O4S/c24-16-6-27-17-1-2-21(31)29-15(11-32-23(16)22(17)29)9-28-8-13(18(30)10-28)4-25-5-14-3-20-19(7-26-14)33-12-34-20/h1-3,6-7,13,15,18,25,30H,4-5,8-12H2/t13-,15+,18+/m0/s1
InChIKeyFQDAPJDSJACWBY-JCKWVBRZSA-N
MW485.54 g/mol
LogP1.39
Rot. Bonds6

About (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 25104215) has the molecular formula C23H24FN5O4S and a molecular weight of 485.54 g/mol. Its IUPAC name is (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

Compound Name(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
PubChem CID25104215
Molecular FormulaC23H24FN5O4S
Molecular Weight485.54 g/mol
Exact Mass485.15
IUPAC Name(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
SMILESO=c1ccc2ncc(F)c3c2n1[C@H](CN1C[C@H](CNCc2cc4c(cn2)OCS4)[C@H](O)C1)CO3
InChIInChI=1S/C23H24FN5O4S/c24-16-6-27-17-1-2-21(31)29-15(11-32-23(16)22(17)29)9-28-8-13(18(30)10-28)4-25-5-14-3-20-19(7-26-14)33-12-34-20/h1-3,6-7,13,15,18,25,30H,4-5,8-12H2/t13-,15+,18+/m0/s1
InChIKeyFQDAPJDSJACWBY-JCKWVBRZSA-N
XLogP1.39
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The IUPAC name of (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 25104215) is (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.
What is the SMILES notation for (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The canonical SMILES for (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is O=c1ccc2ncc(F)c3c2n1[C@H](CN1C[C@H](CNCc2cc4c(cn2)OCS4)[C@H](O)C1)CO3.
What is the InChIKey of (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The InChIKey is FQDAPJDSJACWBY-JCKWVBRZSA-N. The full InChI is InChI=1S/C23H24FN5O4S/c24-16-6-27-17-1-2-21(31)29-15(11-32-23(16)22(17)29)9-28-8-13(18(30)10-28)4-25-5-14-3-20-19(7-26-14)33-12-34-20/h1-3,6-7,13,15,18,25,30H,4-5,8-12H2/t13-,15+,18+/m0/s1.
What are the key properties of (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
(2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 485.54 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-fluoro-2-[[(3S,4S)-3-hydroxy-4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)methyl]pyrrolidin-1-yl]methyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 25104215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).