9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H26F2N2O9 — CID 139424882

IUPAC9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(C(O)(O)Cc3cc(F)ccc3F)CC2)CN(C(O)(O)C(O)(O)O)C1=O
InChIInChI=1S/C19H26F2N2O9/c1-11-15(24)23(18(27,28)19(29,30)31)10-16(32-11)4-6-22(7-5-16)17(25,26)9-12-8-13(20)2-3-14(12)21/h2-3,8,11,25-31H,4-7,9-10H2,1H3
InChIKeyVYZAKDKSKXHBFI-UHFFFAOYSA-N
MW464.42 g/mol
LogP-2.50
Rot. Bonds5

About 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 139424882) has the molecular formula C19H26F2N2O9 and a molecular weight of 464.42 g/mol. Its IUPAC name is 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID139424882
Molecular FormulaC19H26F2N2O9
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC Name9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(C(O)(O)Cc3cc(F)ccc3F)CC2)CN(C(O)(O)C(O)(O)O)C1=O
InChIInChI=1S/C19H26F2N2O9/c1-11-15(24)23(18(27,28)19(29,30)31)10-16(32-11)4-6-22(7-5-16)17(25,26)9-12-8-13(20)2-3-14(12)21/h2-3,8,11,25-31H,4-7,9-10H2,1H3
InChIKeyVYZAKDKSKXHBFI-UHFFFAOYSA-N
XLogP-2.50
TPSA174.39 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 139424882) is 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1OC2(CCN(C(O)(O)Cc3cc(F)ccc3F)CC2)CN(C(O)(O)C(O)(O)O)C1=O.
What is the InChIKey of 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VYZAKDKSKXHBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O9/c1-11-15(24)23(18(27,28)19(29,30)31)10-16(32-11)4-6-22(7-5-16)17(25,26)9-12-8-13(20)2-3-14(12)21/h2-3,8,11,25-31H,4-7,9-10H2,1H3.
What are the key properties of 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 464.42 g/mol, XLogP of -2.50, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,5-difluorophenyl)-1,1-dihydroxyethyl]-2-methyl-4-(1,1,2,2,2-pentahydroxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 139424882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).