6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one

C18H24FN3O5 — CID 89009448

IUPAC6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one
SMILESC[C@H]1C(Nc2[nH]c(=O)ncc2F)O[C@@H]2O[C@]3(C)CC[C@H]4CCCC1[C@]42OO3
InChIInChI=1S/C18H24FN3O5/c1-9-11-5-3-4-10-6-7-17(2)25-15(18(10,11)27-26-17)24-14(9)21-13-12(19)8-20-16(23)22-13/h8-11,14-15H,3-7H2,1-2H3,(H2,20,21,22,23)/t9-,10-,11?,14?,15-,17+,18-/m1/s1
InChIKeyBGSYKSPEKZBEKA-KBGGEDMSSA-N
MW381.40 g/mol
LogP2.28
Rot. Bonds2

About 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one

6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one (PubChem CID 89009448) has the molecular formula C18H24FN3O5 and a molecular weight of 381.40 g/mol. Its IUPAC name is 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one
PubChem CID89009448
Molecular FormulaC18H24FN3O5
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one
SMILESC[C@H]1C(Nc2[nH]c(=O)ncc2F)O[C@@H]2O[C@]3(C)CC[C@H]4CCCC1[C@]42OO3
InChIInChI=1S/C18H24FN3O5/c1-9-11-5-3-4-10-6-7-17(2)25-15(18(10,11)27-26-17)24-14(9)21-13-12(19)8-20-16(23)22-13/h8-11,14-15H,3-7H2,1-2H3,(H2,20,21,22,23)/t9-,10-,11?,14?,15-,17+,18-/m1/s1
InChIKeyBGSYKSPEKZBEKA-KBGGEDMSSA-N
XLogP2.28
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one (CID 89009448) is 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one is C[C@H]1C(Nc2[nH]c(=O)ncc2F)O[C@@H]2O[C@]3(C)CC[C@H]4CCCC1[C@]42OO3.
What is the InChIKey of 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one?
The InChIKey is BGSYKSPEKZBEKA-KBGGEDMSSA-N. The full InChI is InChI=1S/C18H24FN3O5/c1-9-11-5-3-4-10-6-7-17(2)25-15(18(10,11)27-26-17)24-14(9)21-13-12(19)8-20-16(23)22-13/h8-11,14-15H,3-7H2,1-2H3,(H2,20,21,22,23)/t9-,10-,11?,14?,15-,17+,18-/m1/s1.
What are the key properties of 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one?
6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one has a molecular weight of 381.40 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,4R,9R,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-5-fluoro-1H-pyrimidin-2-one is sourced from PubChem (CID 89009448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).