1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one

C21H23FN4O2 — CID 158496012

IUPAC1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one
SMILESCn1nc(C(=O)CCCN2C[C@@H]3C[C@H]2CO3)cc1-c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C21H23FN4O2/c1-25-20(18-8-13-7-14(22)4-5-17(13)23-18)10-19(24-25)21(27)3-2-6-26-11-16-9-15(26)12-28-16/h4-5,7-8,10,15-16,23H,2-3,6,9,11-12H2,1H3/t15-,16-/m0/s1
InChIKeyHJHKWOWMNPHJRR-HOTGVXAUSA-N
MW382.44 g/mol
LogP3.14
Rot. Bonds6

About 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one

1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one (PubChem CID 158496012) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one
PubChem CID158496012
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one
SMILESCn1nc(C(=O)CCCN2C[C@@H]3C[C@H]2CO3)cc1-c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C21H23FN4O2/c1-25-20(18-8-13-7-14(22)4-5-17(13)23-18)10-19(24-25)21(27)3-2-6-26-11-16-9-15(26)12-28-16/h4-5,7-8,10,15-16,23H,2-3,6,9,11-12H2,1H3/t15-,16-/m0/s1
InChIKeyHJHKWOWMNPHJRR-HOTGVXAUSA-N
XLogP3.14
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one?
The IUPAC name of 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one (CID 158496012) is 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one.
What is the SMILES notation for 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one?
The canonical SMILES for 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one is Cn1nc(C(=O)CCCN2C[C@@H]3C[C@H]2CO3)cc1-c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one?
The InChIKey is HJHKWOWMNPHJRR-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-25-20(18-8-13-7-14(22)4-5-17(13)23-18)10-19(24-25)21(27)3-2-6-26-11-16-9-15(26)12-28-16/h4-5,7-8,10,15-16,23H,2-3,6,9,11-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one?
1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one has a molecular weight of 382.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-fluoro-1H-indol-2-yl)-1-methylpyrazol-3-yl]-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butan-1-one is sourced from PubChem (CID 158496012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).