(2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C30H32N4O6 — CID 155912355

IUPAC(2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCc1ocnc1C(=O)N1CCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]2C(=O)NCC1
InChIInChI=1S/C30H32N4O6/c1-19-27(32-18-40-19)30(37)33-10-3-12-38-23-5-2-4-20(15-23)24-16-34(17-25(24)28(35)31-9-11-33)29(36)22-6-7-26-21(14-22)8-13-39-26/h2,4-7,14-15,18,24-25H,3,8-13,16-17H2,1H3,(H,31,35)/t24-,25+/m1/s1
InChIKeyCKUHXGPAJSFTMC-RPBOFIJWSA-N
MW544.61 g/mol
LogP2.81
Rot. Bonds2

About (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155912355) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID155912355
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Name(2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCc1ocnc1C(=O)N1CCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]2C(=O)NCC1
InChIInChI=1S/C30H32N4O6/c1-19-27(32-18-40-19)30(37)33-10-3-12-38-23-5-2-4-20(15-23)24-16-34(17-25(24)28(35)31-9-11-33)29(36)22-6-7-26-21(14-22)8-13-39-26/h2,4-7,14-15,18,24-25H,3,8-13,16-17H2,1H3,(H,31,35)/t24-,25+/m1/s1
InChIKeyCKUHXGPAJSFTMC-RPBOFIJWSA-N
XLogP2.81
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Related Compounds

(2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155919383
(2S,6R)-4-(2-methoxypyridine-4-carbonyl)-12-(1-methylpyrrole-2-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155915354
(2S,6R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-morpholin-4-ylacetyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910085
(2S,6R)-4-(5-fluoropyridine-3-carbonyl)-12-(3-methylimidazole-4-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918454
acetic acid;(2S,6R)-4-(3-methyl-1,2-oxazole-5-carbonyl)-11-(oxane-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 163341863
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(imidazo[1,2-b]pyridazine-3-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155911329
(2S,6R)-11-[2-(4-methylphenoxy)acetyl]-4-(3-methyl-1-propylpyrazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916540
formic acid;(2S,6R)-4-(2-morpholin-4-ylacetyl)-12-(quinoline-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 163340931
3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
CID 155911519
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 37439719
(2S,6R)-11-[2-(1,2-benzoxazol-3-yl)acetyl]-4-(2,3-difluorobenzoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155913150

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155912355) is (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is Cc1ocnc1C(=O)N1CCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]2C(=O)NCC1.
What is the InChIKey of (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is CKUHXGPAJSFTMC-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-19-27(32-18-40-19)30(37)33-10-3-12-38-23-5-2-4-20(15-23)24-16-34(17-25(24)28(35)31-9-11-33)29(36)22-6-7-26-21(14-22)8-13-39-26/h2,4-7,14-15,18,24-25H,3,8-13,16-17H2,1H3,(H,31,35)/t24-,25+/m1/s1.
What are the key properties of (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
(2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 544.61 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155912355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).