(6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

C27H29N5O3 — CID 110063460

IUPAC(6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESO=C1COc2ccccc2C/C=C/C[C@H]2CN(C(=O)c3ccccc3Cn3cncn3)CC[C@H]2N1
InChIInChI=1S/C27H29N5O3/c33-26-17-35-25-12-6-4-8-20(25)7-1-2-10-22-15-31(14-13-24(22)30-26)27(34)23-11-5-3-9-21(23)16-32-19-28-18-29-32/h1-6,8-9,11-12,18-19,22,24H,7,10,13-17H2,(H,30,33)/b2-1+/t22-,24+/m0/s1
InChIKeyMWPMVOCMEMRLFO-ZYNMCCJBSA-N
MW471.56 g/mol
LogP2.85
Rot. Bonds3

About (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

(6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (PubChem CID 110063460) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.

Molecular Properties

Compound Name(6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
PubChem CID110063460
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name(6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESO=C1COc2ccccc2C/C=C/C[C@H]2CN(C(=O)c3ccccc3Cn3cncn3)CC[C@H]2N1
InChIInChI=1S/C27H29N5O3/c33-26-17-35-25-12-6-4-8-20(25)7-1-2-10-22-15-31(14-13-24(22)30-26)27(34)23-11-5-3-9-21(23)16-32-19-28-18-29-32/h1-6,8-9,11-12,18-19,22,24H,7,10,13-17H2,(H,30,33)/b2-1+/t22-,24+/m0/s1
InChIKeyMWPMVOCMEMRLFO-ZYNMCCJBSA-N
XLogP2.85
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R,11S,13E)-9-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 110063452
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 71926365
1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166191718
[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
CID 119520428
[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46968592
(4-pyridin-3-yloxypiperidin-1-yl)-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46957220
(6R,11S)-9-(1,3-thiazol-5-ylmethyl)-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
CID 155987362
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
CID 120744051
(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 155902604
[2-(4-fluoro-3-methylphenyl)morpholin-4-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 126787424
(2R)-5-oxo-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 97079995
1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione
CID 110074653

Frequently Asked Questions

What is the IUPAC name of (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The IUPAC name of (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (CID 110063460) is (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.
What is the SMILES notation for (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The canonical SMILES for (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is O=C1COc2ccccc2C/C=C/C[C@H]2CN(C(=O)c3ccccc3Cn3cncn3)CC[C@H]2N1.
What is the InChIKey of (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The InChIKey is MWPMVOCMEMRLFO-ZYNMCCJBSA-N. The full InChI is InChI=1S/C27H29N5O3/c33-26-17-35-25-12-6-4-8-20(25)7-1-2-10-22-15-31(14-13-24(22)30-26)27(34)23-11-5-3-9-21(23)16-32-19-28-18-29-32/h1-6,8-9,11-12,18-19,22,24H,7,10,13-17H2,(H,30,33)/b2-1+/t22-,24+/m0/s1.
What are the key properties of (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
(6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one has a molecular weight of 471.56 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is sourced from PubChem (CID 110063460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).