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

C17H18FN3O4 — CID 67988879

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]propanamide
SMILESCCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C17H18FN3O4/c1-3-14(22)19-7-13-12-4-8-9-5-15(23)20(2)16(9)10(18)6-11(8)21(12)17(24)25-13/h6,12-13H,3-5,7H2,1-2H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyYEOTVEIJLIUAEX-STQMWFEESA-N
MW347.35 g/mol
LogP1.12
Rot. Bonds3

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]propanamide

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 (PubChem CID 67988879) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 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]propanamide.

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]propanamide
PubChem CID67988879
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
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]propanamide
SMILESCCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C17H18FN3O4/c1-3-14(22)19-7-13-12-4-8-9-5-15(23)20(2)16(9)10(18)6-11(8)21(12)17(24)25-13/h6,12-13H,3-5,7H2,1-2H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyYEOTVEIJLIUAEX-STQMWFEESA-N
XLogP1.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.12
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]propanamide with MolForge

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Related Compounds

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)-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
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-[[(3aS)-6-[(3S)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 71064398
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
(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
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
(14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
CID 67987039
N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344718
N-[[(3S,3aS)-1-oxo-6-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344658
N-[[(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 67969963
(14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
CID 67987045

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]propanamide?
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]propanamide (CID 67988879) 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]propanamide.
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]propanamide?
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]propanamide is CCC(=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]propanamide?
The InChIKey is YEOTVEIJLIUAEX-STQMWFEESA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-3-14(22)19-7-13-12-4-8-9-5-15(23)20(2)16(9)10(18)6-11(8)21(12)17(24)25-13/h6,12-13H,3-5,7H2,1-2H3,(H,19,22)/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]propanamide?
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 has a molecular weight of 347.35 g/mol, XLogP of 1.12, 3 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]propanamide is sourced from PubChem (CID 67988879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).