(1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid

C20H24FN5O3 — CID 67086532

IUPAC(1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(C)(C)C12CCN(C(=O)O)C[C@H]1N(C(=O)c1cccc(F)c1-n1nccn1)C2
InChIInChI=1S/C20H24FN5O3/c1-19(2,3)20-7-10-24(18(28)29)11-15(20)25(12-20)17(27)13-5-4-6-14(21)16(13)26-22-8-9-23-26/h4-6,8-9,15H,7,10-12H2,1-3H3,(H,28,29)/t15-,20?/m1/s1
InChIKeyBFDHROGIZAUYCS-IWPPFLRJSA-N
MW401.44 g/mol
LogP2.65
Rot. Bonds2

About (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid

(1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67086532) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID67086532
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Name(1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(C)(C)C12CCN(C(=O)O)C[C@H]1N(C(=O)c1cccc(F)c1-n1nccn1)C2
InChIInChI=1S/C20H24FN5O3/c1-19(2,3)20-7-10-24(18(28)29)11-15(20)25(12-20)17(27)13-5-4-6-14(21)16(13)26-22-8-9-23-26/h4-6,8-9,15H,7,10-12H2,1-3H3,(H,28,29)/t15-,20?/m1/s1
InChIKeyBFDHROGIZAUYCS-IWPPFLRJSA-N
XLogP2.65
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid (CID 67086532) is (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(C)C12CCN(C(=O)O)C[C@H]1N(C(=O)c1cccc(F)c1-n1nccn1)C2.
What is the InChIKey of (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is BFDHROGIZAUYCS-IWPPFLRJSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-19(2,3)20-7-10-24(18(28)29)11-15(20)25(12-20)17(27)13-5-4-6-14(21)16(13)26-22-8-9-23-26/h4-6,8-9,15H,7,10-12H2,1-3H3,(H,28,29)/t15-,20?/m1/s1.
What are the key properties of (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
(1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-tert-butyl-8-[3-fluoro-2-(triazol-2-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67086532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).