(3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

C20H19N5O6 — CID 155925282

IUPAC(3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4ccc5[nH]c(=O)[nH]c5c4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C20H19N5O6/c1-9-8-31-14-7-24-6-11(16(26)17(27)15(24)19(29)25(9)14)18(28)21-5-10-2-3-12-13(4-10)23-20(30)22-12/h2-4,6,9,14-15H,5,7-8H2,1H3,(H,21,28)(H2,22,23,30)/t9-,14+,15?/m0/s1
InChIKeyZLIMVYGRWJJMGJ-KHVYEAMJSA-N
MW425.40 g/mol
LogP-1.23
Rot. Bonds3

About (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

(3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (PubChem CID 155925282) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
PubChem CID155925282
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name(3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4ccc5[nH]c(=O)[nH]c5c4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C20H19N5O6/c1-9-8-31-14-7-24-6-11(16(26)17(27)15(24)19(29)25(9)14)18(28)21-5-10-2-3-12-13(4-10)23-20(30)22-12/h2-4,6,9,14-15H,5,7-8H2,1H3,(H,21,28)(H2,22,23,30)/t9-,14+,15?/m0/s1
InChIKeyZLIMVYGRWJJMGJ-KHVYEAMJSA-N
XLogP-1.23
TPSA144.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The IUPAC name of (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (CID 155925282) is (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.
What is the SMILES notation for (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The canonical SMILES for (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is C[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4ccc5[nH]c(=O)[nH]c5c4)C(=O)C(=O)C3C(=O)N12.
What is the InChIKey of (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The InChIKey is ZLIMVYGRWJJMGJ-KHVYEAMJSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-9-8-31-14-7-24-6-11(16(26)17(27)15(24)19(29)25(9)14)18(28)21-5-10-2-3-12-13(4-10)23-20(30)22-12/h2-4,6,9,14-15H,5,7-8H2,1H3,(H,21,28)(H2,22,23,30)/t9-,14+,15?/m0/s1.
What are the key properties of (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
(3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide has a molecular weight of 425.40 g/mol, XLogP of -1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is sourced from PubChem (CID 155925282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).