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]propanamide

C17H19N3O4 — CID 67988872

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]propanamide
SMILESCCC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C17H19N3O4/c1-3-15(21)18-8-14-13-6-9-10-7-16(22)19(2)11(10)4-5-12(9)20(13)17(23)24-14/h4-5,13-14H,3,6-8H2,1-2H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyBNHVCJPGZGVLIP-KBPBESRZSA-N
MW329.36 g/mol
LogP0.98
Rot. Bonds3

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]propanamide

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]propanamide (PubChem CID 67988872) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 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]propanamide.

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]propanamide
PubChem CID67988872
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
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]propanamide
SMILESCCC(=O)NC[C@@H]1OC(=O)N2c3ccc4c(c3C[C@@H]12)CC(=O)N4C
InChIInChI=1S/C17H19N3O4/c1-3-15(21)18-8-14-13-6-9-10-7-16(22)19(2)11(10)4-5-12(9)20(13)17(23)24-14/h4-5,13-14H,3,6-8H2,1-2H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyBNHVCJPGZGVLIP-KBPBESRZSA-N
XLogP0.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.98
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]propanamide 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]propanamide?
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]propanamide (CID 67988872) 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]propanamide.
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]propanamide?
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]propanamide is CCC(=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]propanamide?
The InChIKey is BNHVCJPGZGVLIP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-15(21)18-8-14-13-6-9-10-7-16(22)19(2)11(10)4-5-12(9)20(13)17(23)24-14/h4-5,13-14H,3,6-8H2,1-2H3,(H,18,21)/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]propanamide?
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]propanamide has a molecular weight of 329.36 g/mol, XLogP of 0.98, 3 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]propanamide is sourced from PubChem (CID 67988872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).