methyl N-[[(13S,14S)-3,3,7-trifluoro-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

C16H14F3N3O5 — CID 67988871

IUPACmethyl N-[[(13S,14S)-3,3,7-trifluoro-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)C(F)(F)C(=O)N4C
InChIInChI=1S/C16H14F3N3O5/c1-21-12-7(17)4-8-6(11(12)16(18,19)13(21)23)3-9-10(5-20-14(24)26-2)27-15(25)22(8)9/h4,9-10H,3,5H2,1-2H3,(H,20,24)/t9-,10-/m0/s1
InChIKeyDNCCBABKQNKEEJ-UWVGGRQHSA-N
MW385.30 g/mol
LogP1.50
Rot. Bonds2

About methyl N-[[(13S,14S)-3,3,7-trifluoro-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)-3,3,7-trifluoro-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 67988871) has the molecular formula C16H14F3N3O5 and a molecular weight of 385.30 g/mol. Its IUPAC name is methyl N-[[(13S,14S)-3,3,7-trifluoro-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)-3,3,7-trifluoro-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 CID67988871
Molecular FormulaC16H14F3N3O5
Molecular Weight385.30 g/mol
Exact Mass385.09
IUPAC Namemethyl N-[[(13S,14S)-3,3,7-trifluoro-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)C(F)(F)C(=O)N4C
InChIInChI=1S/C16H14F3N3O5/c1-21-12-7(17)4-8-6(11(12)16(18,19)13(21)23)3-9-10(5-20-14(24)26-2)27-15(25)22(8)9/h4,9-10H,3,5H2,1-2H3,(H,20,24)/t9-,10-/m0/s1
InChIKeyDNCCBABKQNKEEJ-UWVGGRQHSA-N
XLogP1.50
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[[(13S,14S)-3,3,7-trifluoro-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)-3,3,7-trifluoro-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)-3,3,7-trifluoro-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 67988871) is methyl N-[[(13S,14S)-3,3,7-trifluoro-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)-3,3,7-trifluoro-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)-3,3,7-trifluoro-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)C(F)(F)C(=O)N4C.
What is the InChIKey of methyl N-[[(13S,14S)-3,3,7-trifluoro-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 DNCCBABKQNKEEJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H14F3N3O5/c1-21-12-7(17)4-8-6(11(12)16(18,19)13(21)23)3-9-10(5-20-14(24)26-2)27-15(25)22(8)9/h4,9-10H,3,5H2,1-2H3,(H,20,24)/t9-,10-/m0/s1.
What are the key properties of methyl N-[[(13S,14S)-3,3,7-trifluoro-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)-3,3,7-trifluoro-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 385.30 g/mol, XLogP of 1.50, 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)-3,3,7-trifluoro-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 67988871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).