3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one

C30H33FN4O2 — CID 170161194

IUPAC3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C4CC4)c3)coc12
InChIInChI=1S/C30H33FN4O2/c1-19-6-5-11-35(15-19)16-21-12-20(2)28-25(13-21)27(36)26(17-37-28)22-7-4-8-24(14-22)30(31,23-9-10-23)29-33-32-18-34(29)3/h4,7-8,12-14,17-19,23H,5-6,9-11,15-16H2,1-3H3/t19-,30?/m0/s1
InChIKeySGPWXJZDVIXXHU-QUZMYUOTSA-N
MW500.62 g/mol
LogP5.75
Rot. Bonds6

About 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one

3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 170161194) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID170161194
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C4CC4)c3)coc12
InChIInChI=1S/C30H33FN4O2/c1-19-6-5-11-35(15-19)16-21-12-20(2)28-25(13-21)27(36)26(17-37-28)22-7-4-8-24(14-22)30(31,23-9-10-23)29-33-32-18-34(29)3/h4,7-8,12-14,17-19,23H,5-6,9-11,15-16H2,1-3H3/t19-,30?/m0/s1
InChIKeySGPWXJZDVIXXHU-QUZMYUOTSA-N
XLogP5.75
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (CID 170161194) is 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is Cc1cc(CN2CCC[C@H](C)C2)cc2c(=O)c(-c3cccc(C(F)(c4nncn4C)C4CC4)c3)coc12.
What is the InChIKey of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is SGPWXJZDVIXXHU-QUZMYUOTSA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-19-6-5-11-35(15-19)16-21-12-20(2)28-25(13-21)27(36)26(17-37-28)22-7-4-8-24(14-22)30(31,23-9-10-23)29-33-32-18-34(29)3/h4,7-8,12-14,17-19,23H,5-6,9-11,15-16H2,1-3H3/t19-,30?/m0/s1.
What are the key properties of 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 500.62 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 170161194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).