(6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

C26H28N4O3 — CID 133067849

IUPAC(6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESCn1cnc2cc(C(=O)N3CCC[C@H]4NC(=O)COc5ccccc5C/C=C/C[C@H]43)ccc21
InChIInChI=1S/C26H28N4O3/c1-29-17-27-21-15-19(12-13-22(21)29)26(32)30-14-6-9-20-23(30)10-4-2-7-18-8-3-5-11-24(18)33-16-25(31)28-20/h2-5,8,11-13,15,17,20,23H,6-7,9-10,14,16H2,1H3,(H,28,31)/b4-2+/t20-,23-/m1/s1
InChIKeyGDMUGQUHJMYIDT-HBVMRVLDSA-N
MW444.54 g/mol
LogP3.24
Rot. Bonds1

About (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

(6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (PubChem CID 133067849) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.

Molecular Properties

Compound Name(6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
PubChem CID133067849
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESCn1cnc2cc(C(=O)N3CCC[C@H]4NC(=O)COc5ccccc5C/C=C/C[C@H]43)ccc21
InChIInChI=1S/C26H28N4O3/c1-29-17-27-21-15-19(12-13-22(21)29)26(32)30-14-6-9-20-23(30)10-4-2-7-18-8-3-5-11-24(18)33-16-25(31)28-20/h2-5,8,11-13,15,17,20,23H,6-7,9-10,14,16H2,1H3,(H,28,31)/b4-2+/t20-,23-/m1/s1
InChIKeyGDMUGQUHJMYIDT-HBVMRVLDSA-N
XLogP3.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The IUPAC name of (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (CID 133067849) is (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.
What is the SMILES notation for (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The canonical SMILES for (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is Cn1cnc2cc(C(=O)N3CCC[C@H]4NC(=O)COc5ccccc5C/C=C/C[C@H]43)ccc21.
What is the InChIKey of (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The InChIKey is GDMUGQUHJMYIDT-HBVMRVLDSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-29-17-27-21-15-19(12-13-22(21)29)26(32)30-14-6-9-20-23(30)10-4-2-7-18-8-3-5-11-24(18)33-16-25(31)28-20/h2-5,8,11-13,15,17,20,23H,6-7,9-10,14,16H2,1H3,(H,28,31)/b4-2+/t20-,23-/m1/s1.
What are the key properties of (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
(6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one has a molecular weight of 444.54 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is sourced from PubChem (CID 133067849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).