[(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid

C17H19FN4O5 — CID 68714076

IUPAC[(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C17H19FN4O5/c18-11-4-19-12-1-2-14(24)22-10(8-27-16(11)15(12)22)6-21-5-9(13(23)7-21)3-20-17(25)26/h1-2,4,9-10,13,20,23H,3,5-8H2,(H,25,26)/t9-,10+,13+/m0/s1
InChIKeyXZTAQFSDOLPEEZ-OPQQBVKSSA-N
MW378.36 g/mol
LogP0.03
Rot. Bonds4

About [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid

[(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid (PubChem CID 68714076) has the molecular formula C17H19FN4O5 and a molecular weight of 378.36 g/mol. Its IUPAC name is [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
PubChem CID68714076
Molecular FormulaC17H19FN4O5
Molecular Weight378.36 g/mol
Exact Mass378.13
IUPAC Name[(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C17H19FN4O5/c18-11-4-19-12-1-2-14(24)22-10(8-27-16(11)15(12)22)6-21-5-9(13(23)7-21)3-20-17(25)26/h1-2,4,9-10,13,20,23H,3,5-8H2,(H,25,26)/t9-,10+,13+/m0/s1
InChIKeyXZTAQFSDOLPEEZ-OPQQBVKSSA-N
XLogP0.03
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid (CID 68714076) is [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid is O=C(O)NC[C@H]1CN(C[C@@H]2COc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O.
What is the InChIKey of [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is XZTAQFSDOLPEEZ-OPQQBVKSSA-N. The full InChI is InChI=1S/C17H19FN4O5/c18-11-4-19-12-1-2-14(24)22-10(8-27-16(11)15(12)22)6-21-5-9(13(23)7-21)3-20-17(25)26/h1-2,4,9-10,13,20,23H,3,5-8H2,(H,25,26)/t9-,10+,13+/m0/s1.
What are the key properties of [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
[(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 378.36 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 68714076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).