[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone

C28H29FN4O5S — CID 168854601

IUPAC[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone
SMILESO=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC12CC2
InChIInChI=1S/C28H29FN4O5S/c29-23-3-1-2-21-25-22(17-39(35,36)26(21)23)24(27(34)32-12-15-38-18-28(32)8-9-28)30-33(25)20-6-4-19(5-7-20)16-31-10-13-37-14-11-31/h1-7H,8-18H2
InChIKeyLYELZBIOAGOABX-UHFFFAOYSA-N
MW552.63 g/mol
LogP2.80
Rot. Bonds4

About [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone

[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone (PubChem CID 168854601) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone.

Molecular Properties

Compound Name[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone
PubChem CID168854601
Molecular FormulaC28H29FN4O5S
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC Name[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone
SMILESO=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC12CC2
InChIInChI=1S/C28H29FN4O5S/c29-23-3-1-2-21-25-22(17-39(35,36)26(21)23)24(27(34)32-12-15-38-18-28(32)8-9-28)30-33(25)20-6-4-19(5-7-20)16-31-10-13-37-14-11-31/h1-7H,8-18H2
InChIKeyLYELZBIOAGOABX-UHFFFAOYSA-N
XLogP2.80
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone with MolForge

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Related Compounds

[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 90333927
[1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-6-(trifluoromethyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone
CID 166936270
6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde
CID 175870493
6-fluoro-1-[4-[[(3R)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde
CID 175870487
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone
CID 166936254
[7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid
CID 122526784
[5,5-dihydroxy-1-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 122526842
3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
CID 162514264
[1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579079
morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
CID 122545716
[1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580595
1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol
CID 122545790

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone?
The IUPAC name of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone (CID 168854601) is [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone.
What is the SMILES notation for [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone?
The canonical SMILES for [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone is O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC12CC2.
What is the InChIKey of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone?
The InChIKey is LYELZBIOAGOABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c29-23-3-1-2-21-25-22(17-39(35,36)26(21)23)24(27(34)32-12-15-38-18-28(32)8-9-28)30-33(25)20-6-4-19(5-7-20)16-31-10-13-37-14-11-31/h1-7H,8-18H2.
What are the key properties of [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone?
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone has a molecular weight of 552.63 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone is sourced from PubChem (CID 168854601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).