N-[[(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]methyl]acetamide

C16H17N3O4 — CID 67987057

IUPACN-[[(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]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C16H17N3O4/c1-8(20)17-7-14-13-5-9-10-6-15(21)18(2)11(10)3-4-12(9)19(13)16(22)23-14/h3-4,13-14H,5-7H2,1-2H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyMLUCMCOYBAQFHM-KBPBESRZSA-N
MW315.33 g/mol
LogP0.59
Rot. Bonds2

About N-[[(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]methyl]acetamide

N-[[(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]methyl]acetamide (PubChem CID 67987057) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[[(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]methyl]acetamide.

Molecular Properties

Compound NameN-[[(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]methyl]acetamide
PubChem CID67987057
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-[[(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]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C16H17N3O4/c1-8(20)17-7-14-13-5-9-10-6-15(21)18(2)11(10)3-4-12(9)19(13)16(22)23-14/h3-4,13-14H,5-7H2,1-2H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyMLUCMCOYBAQFHM-KBPBESRZSA-N
XLogP0.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(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]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(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]methyl]acetamide?
The IUPAC name of N-[[(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]methyl]acetamide (CID 67987057) is N-[[(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]methyl]acetamide.
What is the SMILES notation for N-[[(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]methyl]acetamide?
The canonical SMILES for N-[[(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]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)CC(=O)N4C.
What is the InChIKey of N-[[(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]methyl]acetamide?
The InChIKey is MLUCMCOYBAQFHM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-8(20)17-7-14-13-5-9-10-6-15(21)18(2)11(10)3-4-12(9)19(13)16(22)23-14/h3-4,13-14H,5-7H2,1-2H3,(H,17,20)/t13-,14-/m0/s1.
What are the key properties of N-[[(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]methyl]acetamide?
N-[[(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]methyl]acetamide has a molecular weight of 315.33 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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]methyl]acetamide is sourced from PubChem (CID 67987057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).