[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid

C18H21FN4O4 — CID 68714003

IUPAC[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C18H21FN4O4/c19-13-6-20-14-3-4-16(25)23-11(1-2-12(13)17(14)23)8-22-7-10(15(24)9-22)5-21-18(26)27/h3-4,6,10-11,15,21,24H,1-2,5,7-9H2,(H,26,27)/t10-,11?,15+/m0/s1
InChIKeyVMNBSQJKIJIACD-ZYTVVRLJSA-N
MW376.39 g/mol
LogP0.58
Rot. Bonds4

About [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid

[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid (PubChem CID 68714003) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
PubChem CID68714003
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@H]1CN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C18H21FN4O4/c19-13-6-20-14-3-4-16(25)23-11(1-2-12(13)17(14)23)8-22-7-10(15(24)9-22)5-21-18(26)27/h3-4,6,10-11,15,21,24H,1-2,5,7-9H2,(H,26,27)/t10-,11?,15+/m0/s1
InChIKeyVMNBSQJKIJIACD-ZYTVVRLJSA-N
XLogP0.58
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-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-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid (CID 68714003) is [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid is O=C(O)NC[C@H]1CN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O.
What is the InChIKey of [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is VMNBSQJKIJIACD-ZYTVVRLJSA-N. The full InChI is InChI=1S/C18H21FN4O4/c19-13-6-20-14-3-4-16(25)23-11(1-2-12(13)17(14)23)8-22-7-10(15(24)9-22)5-21-18(26)27/h3-4,6,10-11,15,21,24H,1-2,5,7-9H2,(H,26,27)/t10-,11?,15+/m0/s1.
What are the key properties of [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid?
[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 376.39 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 68714003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).