N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide

C16H16FN3O4 — CID 67987055

IUPACN-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C16H16FN3O4/c1-7(21)18-6-13-12-3-8-9-4-14(22)19(2)15(9)10(17)5-11(8)20(12)16(23)24-13/h5,12-13H,3-4,6H2,1-2H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyZQXWTULTHHJWLC-STQMWFEESA-N
MW333.32 g/mol
LogP0.73
Rot. Bonds2

About N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide

N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide (PubChem CID 67987055) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide
PubChem CID67987055
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC NameN-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C16H16FN3O4/c1-7(21)18-6-13-12-3-8-9-4-14(22)19(2)15(9)10(17)5-11(8)20(12)16(23)24-13/h5,12-13H,3-4,6H2,1-2H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyZQXWTULTHHJWLC-STQMWFEESA-N
XLogP0.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide?
The IUPAC name of N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide (CID 67987055) is N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide.
What is the SMILES notation for N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide?
The canonical SMILES for N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)CC(=O)N4C.
What is the InChIKey of N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide?
The InChIKey is ZQXWTULTHHJWLC-STQMWFEESA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-7(21)18-6-13-12-3-8-9-4-14(22)19(2)15(9)10(17)5-11(8)20(12)16(23)24-13/h5,12-13H,3-4,6H2,1-2H3,(H,18,21)/t12-,13-/m0/s1.
What are the key properties of N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide?
N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide has a molecular weight of 333.32 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide is sourced from PubChem (CID 67987055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).