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]acetamide

C16H15F2N3O4 — CID 67987052

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]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C
InChIInChI=1S/C16H15F2N3O4/c1-7(22)19-6-12-11-5-8-9(21(11)15(24)25-12)3-4-10-13(8)16(17,18)14(23)20(10)2/h3-4,11-12H,5-6H2,1-2H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyICQCQHVZALYPIM-RYUDHWBXSA-N
MW351.31 g/mol
LogP1.14
Rot. Bonds2

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]acetamide

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]acetamide (PubChem CID 67987052) has the molecular formula C16H15F2N3O4 and a molecular weight of 351.31 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]acetamide.

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]acetamide
PubChem CID67987052
Molecular FormulaC16H15F2N3O4
Molecular Weight351.31 g/mol
Exact Mass351.10
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]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)C(F)(F)C(=O)N4C
InChIInChI=1S/C16H15F2N3O4/c1-7(22)19-6-12-11-5-8-9(21(11)15(24)25-12)3-4-10-13(8)16(17,18)14(23)20(10)2/h3-4,11-12H,5-6H2,1-2H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyICQCQHVZALYPIM-RYUDHWBXSA-N
XLogP1.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 51.14
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]acetamide with MolForge

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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]acetamide?
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]acetamide (CID 67987052) 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]acetamide.
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]acetamide?
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]acetamide is CC(=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]acetamide?
The InChIKey is ICQCQHVZALYPIM-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H15F2N3O4/c1-7(22)19-6-12-11-5-8-9(21(11)15(24)25-12)3-4-10-13(8)16(17,18)14(23)20(10)2/h3-4,11-12H,5-6H2,1-2H3,(H,19,22)/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]acetamide?
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]acetamide has a molecular weight of 351.31 g/mol, XLogP of 1.14, 2 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]acetamide is sourced from PubChem (CID 67987052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).