(6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

C23H27N3O3S — CID 171146894

IUPAC(6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESCc1nc(C(=O)N2CCC[C@@H]3[C@H]2CC=CCc2ccccc2OCC(=O)N3C)cs1
InChIInChI=1S/C23H27N3O3S/c1-16-24-18(15-30-16)23(28)26-13-7-11-19-20(26)10-5-3-8-17-9-4-6-12-21(17)29-14-22(27)25(19)2/h3-6,9,12,15,19-20H,7-8,10-11,13-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyZNBSNVJDODLRIA-WOJBJXKFSA-N
MW425.55 g/mol
LogP3.46
Rot. Bonds1

About (6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

(6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (PubChem CID 171146894) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-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)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
PubChem CID171146894
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESCc1nc(C(=O)N2CCC[C@@H]3[C@H]2CC=CCc2ccccc2OCC(=O)N3C)cs1
InChIInChI=1S/C23H27N3O3S/c1-16-24-18(15-30-16)23(28)26-13-7-11-19-20(26)10-5-3-8-17-9-4-6-12-21(17)29-14-22(27)25(19)2/h3-6,9,12,15,19-20H,7-8,10-11,13-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyZNBSNVJDODLRIA-WOJBJXKFSA-N
XLogP3.46
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
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)-5-methyl-10-(2-methyl-1,3-thiazole-4-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)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (CID 171146894) is (6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-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)-5-methyl-10-(2-methyl-1,3-thiazole-4-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)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is Cc1nc(C(=O)N2CCC[C@@H]3[C@H]2CC=CCc2ccccc2OCC(=O)N3C)cs1.
What is the InChIKey of (6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The InChIKey is ZNBSNVJDODLRIA-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16-24-18(15-30-16)23(28)26-13-7-11-19-20(26)10-5-3-8-17-9-4-6-12-21(17)29-14-22(27)25(19)2/h3-6,9,12,15,19-20H,7-8,10-11,13-14H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
(6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-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 425.55 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-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 171146894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).