[4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate

C30H35FN10O7 — CID 166506850

IUPAC[4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
SMILESCC(=O)OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC2OC(C(CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])C1O
InChIInChI=1S/C30H35FN10O7/c1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20/h2-11,21-29,43H,12-17H2,1H3
InChIKeyNBQCAFSOQLGBNJ-UHFFFAOYSA-N
MW666.67 g/mol
LogP5.79
Rot. Bonds13

About [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate

[4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate (PubChem CID 166506850) has the molecular formula C30H35FN10O7 and a molecular weight of 666.67 g/mol. Its IUPAC name is [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
PubChem CID166506850
Molecular FormulaC30H35FN10O7
Molecular Weight666.67 g/mol
Exact Mass666.27
IUPAC Name[4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
SMILESCC(=O)OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC2OC(C(CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])C1O
InChIInChI=1S/C30H35FN10O7/c1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20/h2-11,21-29,43H,12-17H2,1H3
InChIKeyNBQCAFSOQLGBNJ-UHFFFAOYSA-N
XLogP5.79
TPSA240.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate?
The IUPAC name of [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate (CID 166506850) is [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate.
What is the SMILES notation for [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate?
The canonical SMILES for [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate is CC(=O)OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC2OC(C(CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])C1O.
What is the InChIKey of [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate?
The InChIKey is NBQCAFSOQLGBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN10O7/c1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20/h2-11,21-29,43H,12-17H2,1H3.
What are the key properties of [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate?
[4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate has a molecular weight of 666.67 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 166506850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).