methyl 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]carbamate

C16H16FN3O5 — CID 67988876

IUPACmethyl 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]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C16H16FN3O5/c1-19-13(21)4-8-7-3-11-12(6-18-15(22)24-2)25-16(23)20(11)10(7)5-9(17)14(8)19/h5,11-12H,3-4,6H2,1-2H3,(H,18,22)/t11-,12-/m0/s1
InChIKeyMJUFEYHEXJDQCW-RYUDHWBXSA-N
MW349.32 g/mol
LogP0.95
Rot. Bonds2

About methyl 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]carbamate

methyl 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]carbamate (PubChem CID 67988876) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is methyl 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]carbamate.

Molecular Properties

Compound Namemethyl 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]carbamate
PubChem CID67988876
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Namemethyl 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]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C16H16FN3O5/c1-19-13(21)4-8-7-3-11-12(6-18-15(22)24-2)25-16(23)20(11)10(7)5-9(17)14(8)19/h5,11-12H,3-4,6H2,1-2H3,(H,18,22)/t11-,12-/m0/s1
InChIKeyMJUFEYHEXJDQCW-RYUDHWBXSA-N
XLogP0.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]carbamate?
The IUPAC name of methyl 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]carbamate (CID 67988876) is methyl 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]carbamate.
What is the SMILES notation for methyl 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]carbamate?
The canonical SMILES for methyl 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]carbamate is COC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)CC(=O)N4C.
What is the InChIKey of methyl 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]carbamate?
The InChIKey is MJUFEYHEXJDQCW-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16FN3O5/c1-19-13(21)4-8-7-3-11-12(6-18-15(22)24-2)25-16(23)20(11)10(7)5-9(17)14(8)19/h5,11-12H,3-4,6H2,1-2H3,(H,18,22)/t11-,12-/m0/s1.
What are the key properties of methyl 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]carbamate?
methyl 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]carbamate has a molecular weight of 349.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]carbamate is sourced from PubChem (CID 67988876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).