[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid

C18H20FN3O4 — CID 68709399

IUPAC[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C[C@@H]2COc3c(F)ccc4ccc(=O)n2c34)CC1
InChIInChI=1S/C18H20FN3O4/c19-14-3-1-11-2-4-15(23)22-13(10-26-17(14)16(11)22)9-21-7-5-12(6-8-21)20-18(24)25/h1-4,12-13,20H,5-10H2,(H,24,25)/t13-/m1/s1
InChIKeyLDCQVYKEGWBIBY-CYBMUJFWSA-N
MW361.37 g/mol
LogP1.81
Rot. Bonds3

About [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid

[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 68709399) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID68709399
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C[C@@H]2COc3c(F)ccc4ccc(=O)n2c34)CC1
InChIInChI=1S/C18H20FN3O4/c19-14-3-1-11-2-4-15(23)22-13(10-26-17(14)16(11)22)9-21-7-5-12(6-8-21)20-18(24)25/h1-4,12-13,20H,5-10H2,(H,24,25)/t13-/m1/s1
InChIKeyLDCQVYKEGWBIBY-CYBMUJFWSA-N
XLogP1.81
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid (CID 68709399) is [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(C[C@@H]2COc3c(F)ccc4ccc(=O)n2c34)CC1.
What is the InChIKey of [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is LDCQVYKEGWBIBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20FN3O4/c19-14-3-1-11-2-4-15(23)22-13(10-26-17(14)16(11)22)9-21-7-5-12(6-8-21)20-18(24)25/h1-4,12-13,20H,5-10H2,(H,24,25)/t13-/m1/s1.
What are the key properties of [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid?
[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 361.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R)-6-fluoro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68709399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).