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

C17H17F2N3O4 — CID 67988877

IUPACN-[[(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
SMILESCCC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C
InChIInChI=1S/C17H17F2N3O4/c1-3-13(23)20-7-12-11-6-8-9(22(11)16(25)26-12)4-5-10-14(8)17(18,19)15(24)21(10)2/h4-5,11-12H,3,6-7H2,1-2H3,(H,20,23)/t11-,12-/m0/s1
InChIKeyLWOKEBMCNMITRU-RYUDHWBXSA-N
MW365.34 g/mol
LogP1.53
Rot. Bonds3

About 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

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 (PubChem CID 67988877) has the molecular formula C17H17F2N3O4 and a molecular weight of 365.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID67988877
Molecular FormulaC17H17F2N3O4
Molecular Weight365.34 g/mol
Exact Mass365.12
IUPAC NameN-[[(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
SMILESCCC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C
InChIInChI=1S/C17H17F2N3O4/c1-3-13(23)20-7-12-11-6-8-9(22(11)16(25)26-12)4-5-10-14(8)17(18,19)15(24)21(10)2/h4-5,11-12H,3,6-7H2,1-2H3,(H,20,23)/t11-,12-/m0/s1
InChIKeyLWOKEBMCNMITRU-RYUDHWBXSA-N
XLogP1.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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)-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
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
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-[[(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-[[(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-[[(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C.
What is the InChIKey of 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?
The InChIKey is LWOKEBMCNMITRU-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H17F2N3O4/c1-3-13(23)20-7-12-11-6-8-9(22(11)16(25)26-12)4-5-10-14(8)17(18,19)15(24)21(10)2/h4-5,11-12H,3,6-7H2,1-2H3,(H,20,23)/t11-,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 365.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67988877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).