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

C17H21FN4O2 — CID 68709206

IUPAC12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESNC[C@H]1CN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C17H21FN4O2/c18-13-6-20-14-3-4-16(24)22-11(1-2-12(13)17(14)22)8-21-7-10(5-19)15(23)9-21/h3-4,6,10-11,15,23H,1-2,5,7-9,19H2/t10-,11?,15+/m0/s1
InChIKeyFNEOOIQACLWVDA-ZYTVVRLJSA-N
MW332.38 g/mol
LogP0.27
Rot. Bonds3

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

12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 68709206) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID68709206
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESNC[C@H]1CN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O
InChIInChI=1S/C17H21FN4O2/c18-13-6-20-14-3-4-16(24)22-11(1-2-12(13)17(14)22)8-21-7-10(5-19)15(23)9-21/h3-4,6,10-11,15,23H,1-2,5,7-9,19H2/t10-,11?,15+/m0/s1
InChIKeyFNEOOIQACLWVDA-ZYTVVRLJSA-N
XLogP0.27
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 68709206) is 12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is NC[C@H]1CN(CC2CCc3c(F)cnc4ccc(=O)n2c34)C[C@H]1O.
What is the InChIKey of 12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is FNEOOIQACLWVDA-ZYTVVRLJSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-13-6-20-14-3-4-16(24)22-11(1-2-12(13)17(14)22)8-21-7-10(5-19)15(23)9-21/h3-4,6,10-11,15,23H,1-2,5,7-9,19H2/t10-,11?,15+/m0/s1.
What are the key properties of 12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 332.38 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]methyl]-8-fluoro-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 68709206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).