[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone

C28H20Cl2F4N6O3 — CID 174286509

IUPAC[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone
SMILESO=C(c1cnc2ccccc2n1)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C(=O)[C@H]1CC1(F)F)C2
InChIInChI=1S/C28H20Cl2F4N6O3/c29-17-6-5-14(7-18(17)30)28(33,34)25-38-37-22(43-25)16-10-39(24(42)21-9-35-19-3-1-2-4-20(19)36-21)11-26(16)12-40(13-26)23(41)15-8-27(15,31)32/h1-7,9,15-16H,8,10-13H2/t15-,16?/m1/s1
InChIKeyIHKZRCKKCFYADP-AAFJCEBUSA-N
MW635.41 g/mol
LogP5.18
Rot. Bonds5

About [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone

[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone (PubChem CID 174286509) has the molecular formula C28H20Cl2F4N6O3 and a molecular weight of 635.41 g/mol. Its IUPAC name is [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone.

Molecular Properties

Compound Name[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone
PubChem CID174286509
Molecular FormulaC28H20Cl2F4N6O3
Molecular Weight635.41 g/mol
Exact Mass634.09
IUPAC Name[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone
SMILESO=C(c1cnc2ccccc2n1)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C(=O)[C@H]1CC1(F)F)C2
InChIInChI=1S/C28H20Cl2F4N6O3/c29-17-6-5-14(7-18(17)30)28(33,34)25-38-37-22(43-25)16-10-39(24(42)21-9-35-19-3-1-2-4-20(19)36-21)11-26(16)12-40(13-26)23(41)15-8-27(15,31)32/h1-7,9,15-16H,8,10-13H2/t15-,16?/m1/s1
InChIKeyIHKZRCKKCFYADP-AAFJCEBUSA-N
XLogP5.18
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone?
The IUPAC name of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone (CID 174286509) is [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone.
What is the SMILES notation for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone?
The canonical SMILES for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone is O=C(c1cnc2ccccc2n1)N1CC(c2nnc(C(F)(F)c3ccc(Cl)c(Cl)c3)o2)C2(C1)CN(C(=O)[C@H]1CC1(F)F)C2.
What is the InChIKey of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone?
The InChIKey is IHKZRCKKCFYADP-AAFJCEBUSA-N. The full InChI is InChI=1S/C28H20Cl2F4N6O3/c29-17-6-5-14(7-18(17)30)28(33,34)25-38-37-22(43-25)16-10-39(24(42)21-9-35-19-3-1-2-4-20(19)36-21)11-26(16)12-40(13-26)23(41)15-8-27(15,31)32/h1-7,9,15-16H,8,10-13H2/t15-,16?/m1/s1.
What are the key properties of [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone?
[5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone has a molecular weight of 635.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(quinoxaline-2-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1R)-2,2-difluorocyclopropyl]methanone is sourced from PubChem (CID 174286509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).