(1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C25H37F2NO7 — CID 158649230

IUPAC(1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C25H37F2NO7/c1-23(2,3)35-20(31)9-15-7-5-4-6-8-25(26,27)12-16-11-24(16,22(33)34)13-19(30)18-10-17(29)14-28(18)21(15)32/h15-18,29H,4-14H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,24-/m1/s1
InChIKeyUWPAAHCEVHAUHD-PMOFOFCMSA-N
MW501.57 g/mol
LogP3.34
Rot. Bonds3

About (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 158649230) has the molecular formula C25H37F2NO7 and a molecular weight of 501.57 g/mol. Its IUPAC name is (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
PubChem CID158649230
Molecular FormulaC25H37F2NO7
Molecular Weight501.57 g/mol
Exact Mass501.25
IUPAC Name(1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C25H37F2NO7/c1-23(2,3)35-20(31)9-15-7-5-4-6-8-25(26,27)12-16-11-24(16,22(33)34)13-19(30)18-10-17(29)14-28(18)21(15)32/h15-18,29H,4-14H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,24-/m1/s1
InChIKeyUWPAAHCEVHAUHD-PMOFOFCMSA-N
XLogP3.34
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 158649230) is (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is CC(C)(C)OC(=O)C[C@H]1CCCCCC(F)(F)C[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
The InChIKey is UWPAAHCEVHAUHD-PMOFOFCMSA-N. The full InChI is InChI=1S/C25H37F2NO7/c1-23(2,3)35-20(31)9-15-7-5-4-6-8-25(26,27)12-16-11-24(16,22(33)34)13-19(30)18-10-17(29)14-28(18)21(15)32/h15-18,29H,4-14H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,24-/m1/s1.
What are the key properties of (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?
(1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 501.57 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 158649230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).