6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one

C20H24Cl2F2N4O2 — CID 170023402

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3cc(=O)n(C4=C(Cl)[C@@H](Cl)CC=C4)c(C(F)F)n3)CC2)[C@@H]1N
InChIInChI=1S/C20H24Cl2F2N4O2/c1-11-17(25)20(10-30-11)5-7-27(8-6-20)14-9-15(29)28(19(26-14)18(23)24)13-4-2-3-12(21)16(13)22/h2,4,9,11-12,17-18H,3,5-8,10,25H2,1H3/t11-,12-,17+/m0/s1
InChIKeySSGFMFXRUXKKHV-NVGCLXPQSA-N
MW461.34 g/mol
LogP3.49
Rot. Bonds3

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one (PubChem CID 170023402) has the molecular formula C20H24Cl2F2N4O2 and a molecular weight of 461.34 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one
PubChem CID170023402
Molecular FormulaC20H24Cl2F2N4O2
Molecular Weight461.34 g/mol
Exact Mass460.12
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3cc(=O)n(C4=C(Cl)[C@@H](Cl)CC=C4)c(C(F)F)n3)CC2)[C@@H]1N
InChIInChI=1S/C20H24Cl2F2N4O2/c1-11-17(25)20(10-30-11)5-7-27(8-6-20)14-9-15(29)28(19(26-14)18(23)24)13-4-2-3-12(21)16(13)22/h2,4,9,11-12,17-18H,3,5-8,10,25H2,1H3/t11-,12-,17+/m0/s1
InChIKeySSGFMFXRUXKKHV-NVGCLXPQSA-N
XLogP3.49
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one (CID 170023402) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3cc(=O)n(C4=C(Cl)[C@@H](Cl)CC=C4)c(C(F)F)n3)CC2)[C@@H]1N.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one?
The InChIKey is SSGFMFXRUXKKHV-NVGCLXPQSA-N. The full InChI is InChI=1S/C20H24Cl2F2N4O2/c1-11-17(25)20(10-30-11)5-7-27(8-6-20)14-9-15(29)28(19(26-14)18(23)24)13-4-2-3-12(21)16(13)22/h2,4,9,11-12,17-18H,3,5-8,10,25H2,1H3/t11-,12-,17+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one has a molecular weight of 461.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[(3S)-2,3-dichlorocyclohexa-1,5-dien-1-yl]-2-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 170023402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).