N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C13H14FN3O2 — CID 160519213

IUPACN-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(F)[C@H](CO)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C13H14FN3O2/c1-13(2,14)9(5-18)15-12(19)11-8-4-6-3-7(6)10(8)16-17-11/h4,9,18H,3,5H2,1-2H3,(H,15,19)/t9-/m0/s1
InChIKeyQUBAPZCYGDUKPI-VIFPVBQESA-N
MW263.27 g/mol
LogP1.53
Rot. Bonds4

About N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 160519213) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID160519213
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC NameN-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(F)[C@H](CO)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C13H14FN3O2/c1-13(2,14)9(5-18)15-12(19)11-8-4-6-3-7(6)10(8)16-17-11/h4,9,18H,3,5H2,1-2H3,(H,15,19)/t9-/m0/s1
InChIKeyQUBAPZCYGDUKPI-VIFPVBQESA-N
XLogP1.53
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 160519213) is N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC(C)(F)[C@H](CO)NC(=O)C1=C2C=C3CC3=C2N=N1.
What is the InChIKey of N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is QUBAPZCYGDUKPI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-13(2,14)9(5-18)15-12(19)11-8-4-6-3-7(6)10(8)16-17-11/h4,9,18H,3,5H2,1-2H3,(H,15,19)/t9-/m0/s1.
What are the key properties of N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 263.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-fluoro-1-hydroxy-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 160519213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).