methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate

C16H15F2N3O5 — CID 67988882

IUPACmethyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C
InChIInChI=1S/C16H15F2N3O5/c1-20-9-4-3-8-7(12(9)16(17,18)13(20)22)5-10-11(6-19-14(23)25-2)26-15(24)21(8)10/h3-4,10-11H,5-6H2,1-2H3,(H,19,23)/t10-,11-/m0/s1
InChIKeyZQYWBACONIBXIQ-QWRGUYRKSA-N
MW367.31 g/mol
LogP1.36
Rot. Bonds2

About methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate

methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate (PubChem CID 67988882) has the molecular formula C16H15F2N3O5 and a molecular weight of 367.31 g/mol. Its IUPAC name is methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate
PubChem CID67988882
Molecular FormulaC16H15F2N3O5
Molecular Weight367.31 g/mol
Exact Mass367.10
IUPAC Namemethyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C
InChIInChI=1S/C16H15F2N3O5/c1-20-9-4-3-8-7(12(9)16(17,18)13(20)22)5-10-11(6-19-14(23)25-2)26-15(24)21(8)10/h3-4,10-11H,5-6H2,1-2H3,(H,19,23)/t10-,11-/m0/s1
InChIKeyZQYWBACONIBXIQ-QWRGUYRKSA-N
XLogP1.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate with MolForge

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Related Compounds

N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]propanamide
CID 67988877
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]acetamide
CID 67987051
methyl 3-[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-3,12-dioxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate;methyl 3-[(13S,14S)-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]propanoate
CID 160592122
tert-butyl N-[[(3S,3aS)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
CID 59243421
N-[[(14S,15S)-8-fluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide
CID 67987037
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]propanamide
CID 67988879
N-[[(14S,15S)-3,3-difluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-trien-14-yl]methyl]acetamide;(14S,15S)-14-ethyl-8-fluoro-6-methyl-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione;N-[[(14S,15S)-8-fluoro-6-methyl-5,12-dioxo-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide;N-[[(14S,15S)-8-fluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide;N-[[(14S,15S)-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-trien-14-yl]methyl]acetamide;N-[[(14S,15S)-3,3,8-trifluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide
CID 162127737
methyl N-[[(3R,3aR)-9-fluoro-1-oxo-8-thiomorpholin-4-yl-3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-3-yl]methyl]carbamate
CID 156532172
methyl N-[[(3S,3aS)-6-[6-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]carbamate
CID 67988713
(14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
CID 145470926
N-[(6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl)methyl]acetamide
CID 19795216
N-[[(3S,3aS)-6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 42631246

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate (CID 67988882) is methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate is COC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C.
What is the InChIKey of methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate?
The InChIKey is ZQYWBACONIBXIQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H15F2N3O5/c1-20-9-4-3-8-7(12(9)16(17,18)13(20)22)5-10-11(6-19-14(23)25-2)26-15(24)21(8)10/h3-4,10-11H,5-6H2,1-2H3,(H,19,23)/t10-,11-/m0/s1.
What are the key properties of methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate?
methyl N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate has a molecular weight of 367.31 g/mol, XLogP of 1.36, 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-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]carbamate is sourced from PubChem (CID 67988882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).