2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide

C16H16N4O3 — CID 24757536

IUPAC2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide
SMILESNC(=O)C[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O
InChIInChI=1S/C16H16N4O3/c17-14(21)6-11-16(23)20-7-12-9(5-13(20)15(22)19-11)8-3-1-2-4-10(8)18-12/h1-4,11,13,18H,5-7H2,(H2,17,21)(H,19,22)/t11-,13-/m0/s1
InChIKeyMPQWMEKZLVIWFS-AAEUAGOBSA-N
MW312.33 g/mol
LogP-0.20
Rot. Bonds2

About 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide

2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide (PubChem CID 24757536) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide.

Molecular Properties

Compound Name2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide
PubChem CID24757536
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide
SMILESNC(=O)C[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O
InChIInChI=1S/C16H16N4O3/c17-14(21)6-11-16(23)20-7-12-9(5-13(20)15(22)19-11)8-3-1-2-4-10(8)18-12/h1-4,11,13,18H,5-7H2,(H2,17,21)(H,19,22)/t11-,13-/m0/s1
InChIKeyMPQWMEKZLVIWFS-AAEUAGOBSA-N
XLogP-0.20
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide?
The IUPAC name of 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide (CID 24757536) is 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide.
What is the SMILES notation for 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide?
The canonical SMILES for 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide is NC(=O)C[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O.
What is the InChIKey of 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide?
The InChIKey is MPQWMEKZLVIWFS-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H16N4O3/c17-14(21)6-11-16(23)20-7-12-9(5-13(20)15(22)19-11)8-3-1-2-4-10(8)18-12/h1-4,11,13,18H,5-7H2,(H2,17,21)(H,19,22)/t11-,13-/m0/s1.
What are the key properties of 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide?
2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide has a molecular weight of 312.33 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetamide is sourced from PubChem (CID 24757536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).