[1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid

C17H19FN4O4 — CID 68713084

IUPAC[1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C[C@H]2COc3c(F)cnc4ccc(=O)n2c34)CC1
InChIInChI=1S/C17H19FN4O4/c18-12-7-19-13-1-2-14(23)22-11(9-26-16(12)15(13)22)8-21-5-3-10(4-6-21)20-17(24)25/h1-2,7,10-11,20H,3-6,8-9H2,(H,24,25)/t11-/m0/s1
InChIKeyIYDFWKDGRVHMAC-NSHDSACASA-N
MW362.36 g/mol
LogP1.20
Rot. Bonds3

About [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid

[1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 68713084) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID68713084
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name[1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C[C@H]2COc3c(F)cnc4ccc(=O)n2c34)CC1
InChIInChI=1S/C17H19FN4O4/c18-12-7-19-13-1-2-14(23)22-11(9-26-16(12)15(13)22)8-21-5-3-10(4-6-21)20-17(24)25/h1-2,7,10-11,20H,3-6,8-9H2,(H,24,25)/t11-/m0/s1
InChIKeyIYDFWKDGRVHMAC-NSHDSACASA-N
XLogP1.20
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-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-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid (CID 68713084) is [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(C[C@H]2COc3c(F)cnc4ccc(=O)n2c34)CC1.
What is the InChIKey of [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is IYDFWKDGRVHMAC-NSHDSACASA-N. The full InChI is InChI=1S/C17H19FN4O4/c18-12-7-19-13-1-2-14(23)22-11(9-26-16(12)15(13)22)8-21-5-3-10(4-6-21)20-17(24)25/h1-2,7,10-11,20H,3-6,8-9H2,(H,24,25)/t11-/m0/s1.
What are the key properties of [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid?
[1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 362.36 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68713084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).