[4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone

C40H36F2N4O4 — CID 118796581

IUPAC[4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESO=C(c1ccc(-c2ccc(C(=O)N3CCC4(CC3)CC(c3cccc(F)c3)=NO4)cc2)cc1)N1CCC2(CC1)CC(c1cccc(F)c1)=NO2
InChIInChI=1S/C40H36F2N4O4/c41-33-5-1-3-31(23-33)35-25-39(49-43-35)15-19-45(20-16-39)37(47)29-11-7-27(8-12-29)28-9-13-30(14-10-28)38(48)46-21-17-40(18-22-46)26-36(44-50-40)32-4-2-6-34(42)24-32/h1-14,23-24H,15-22,25-26H2
InChIKeyCZYKSZJSTKUQIK-UHFFFAOYSA-N
MW674.75 g/mol
LogP7.23
Rot. Bonds5

About [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone

[4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (PubChem CID 118796581) has the molecular formula C40H36F2N4O4 and a molecular weight of 674.75 g/mol. Its IUPAC name is [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.

Molecular Properties

Compound Name[4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
PubChem CID118796581
Molecular FormulaC40H36F2N4O4
Molecular Weight674.75 g/mol
Exact Mass674.27
IUPAC Name[4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESO=C(c1ccc(-c2ccc(C(=O)N3CCC4(CC3)CC(c3cccc(F)c3)=NO4)cc2)cc1)N1CCC2(CC1)CC(c1cccc(F)c1)=NO2
InChIInChI=1S/C40H36F2N4O4/c41-33-5-1-3-31(23-33)35-25-39(49-43-35)15-19-45(20-16-39)37(47)29-11-7-27(8-12-29)28-9-13-30(14-10-28)38(48)46-21-17-40(18-22-46)26-36(44-50-40)32-4-2-6-34(42)24-32/h1-14,23-24H,15-22,25-26H2
InChIKeyCZYKSZJSTKUQIK-UHFFFAOYSA-N
XLogP7.23
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The IUPAC name of [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (CID 118796581) is [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.
What is the SMILES notation for [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The canonical SMILES for [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is O=C(c1ccc(-c2ccc(C(=O)N3CCC4(CC3)CC(c3cccc(F)c3)=NO4)cc2)cc1)N1CCC2(CC1)CC(c1cccc(F)c1)=NO2.
What is the InChIKey of [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The InChIKey is CZYKSZJSTKUQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N4O4/c41-33-5-1-3-31(23-33)35-25-39(49-43-35)15-19-45(20-16-39)37(47)29-11-7-27(8-12-29)28-9-13-30(14-10-28)38(48)46-21-17-40(18-22-46)26-36(44-50-40)32-4-2-6-34(42)24-32/h1-14,23-24H,15-22,25-26H2.
What are the key properties of [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
[4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone has a molecular weight of 674.75 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]phenyl]-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is sourced from PubChem (CID 118796581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).