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

C12H11F2N3O2 — CID 123167761

IUPACN-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESO=C(NC(CO)(CF)CF)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H11F2N3O2/c13-3-12(4-14,5-18)15-11(19)10-8-2-6-1-7(6)9(8)16-17-10/h2,18H,1,3-5H2,(H,15,19)
InChIKeyVGIASWBKEIXRAZ-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.09
Rot. Bonds5

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

N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 123167761) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.23 g/mol. Its IUPAC name is N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID123167761
Molecular FormulaC12H11F2N3O2
Molecular Weight267.23 g/mol
Exact Mass267.08
IUPAC NameN-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESO=C(NC(CO)(CF)CF)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H11F2N3O2/c13-3-12(4-14,5-18)15-11(19)10-8-2-6-1-7(6)9(8)16-17-10/h2,18H,1,3-5H2,(H,15,19)
InChIKeyVGIASWBKEIXRAZ-UHFFFAOYSA-N
XLogP1.09
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 123336361
CID 123336361
CID 160519212
CID 160519212
CID 160519213
CID 160519213
CID 123847127
CID 123847127
CID 124029709
CID 124029709
CID 144433578
CID 144433578
CID 154269298
CID 154269298

Frequently Asked Questions

What is the IUPAC name of N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 123167761) is N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-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-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is O=C(NC(CO)(CF)CF)C1=C2C=C3CC3=C2N=N1.
What is the InChIKey of N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is VGIASWBKEIXRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c13-3-12(4-14,5-18)15-11(19)10-8-2-6-1-7(6)9(8)16-17-10/h2,18H,1,3-5H2,(H,15,19).
What are the key properties of N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 267.23 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-fluoro-2-(fluoromethyl)-3-hydroxypropan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 123167761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).