6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one

C38H43F3N6O7 — CID 165427510

IUPAC6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one
SMILESCOc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1cc(C)on1)CCCCN(C(=O)c1ccccc1C(F)(F)F)CC(=O)NCC1CCCN3C1
InChIInChI=1S/C38H43F3N6O7/c1-23-16-30(44-54-23)37(50)46-13-7-8-14-47(36(49)26-11-5-6-12-28(26)38(39,40)41)22-32(48)42-19-24-10-9-15-45(20-24)35-25(21-46)17-27-29(43-35)18-31(51-2)34(53-4)33(27)52-3/h5-6,11-12,16-18,24H,7-10,13-15,19-22H2,1-4H3,(H,42,48)
InChIKeyUVZATLLPQPHXCZ-UHFFFAOYSA-N
MW752.79 g/mol
LogP5.49
Rot. Bonds5

About 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one

6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one (PubChem CID 165427510) has the molecular formula C38H43F3N6O7 and a molecular weight of 752.79 g/mol. Its IUPAC name is 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one.

Molecular Properties

Compound Name6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one
PubChem CID165427510
Molecular FormulaC38H43F3N6O7
Molecular Weight752.79 g/mol
Exact Mass752.31
IUPAC Name6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one
SMILESCOc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1cc(C)on1)CCCCN(C(=O)c1ccccc1C(F)(F)F)CC(=O)NCC1CCCN3C1
InChIInChI=1S/C38H43F3N6O7/c1-23-16-30(44-54-23)37(50)46-13-7-8-14-47(36(49)26-11-5-6-12-28(26)38(39,40)41)22-32(48)42-19-24-10-9-15-45(20-24)35-25(21-46)17-27-29(43-35)18-31(51-2)34(53-4)33(27)52-3/h5-6,11-12,16-18,24H,7-10,13-15,19-22H2,1-4H3,(H,42,48)
InChIKeyUVZATLLPQPHXCZ-UHFFFAOYSA-N
XLogP5.49
TPSA139.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.79
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one with MolForge

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Related Compounds

[4-(4-Fluorophenyl)piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)quinolin-3-yl]methanone
CID 155808487
3-[(2,4-dimethoxy-6-methylphenyl)methyl]-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 58182558
N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 135134706
N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-fluorobenzamide
CID 26323182
4-(acetylamino)-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 45216330
N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-(trifluoromethyl)benzamide
CID 45232201
[4-(4-Amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 101093400
16-{[5-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-13-ethyl-6,7,8-trimethoxy-1,3,13,16,20-pentaazatetracyclo[20.3.1.0~2,11~.0~4,9~]hexacosa-2,4,6,8,10-pentaen-19-one
CID 155492681
2-[16-(2-Fluorobenzoyl)-6,7,8-trimethoxy-19-oxo-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-13-yl]acetic acid
CID 155496282
6,7,8-Trimethoxy-16-propionyl-13-(4,4,4-trifluorobutanoyl)-1,3,13,16,20-pentaazatetracyclo[20.3.1.0~2,11~.0~4,9~]hexacosa-2,4,6,8,10-pentaen-19-one
CID 155497189
13-ethyl-16-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-6,7,8-trimethoxy-1,3,13,16,20-pentaazatetracyclo[20.3.1.0~2,11~.0~4,9~]hexacosa-2,4,6,8,10-pentaen-19-one
CID 155507046
13-(3-Fluoro-5-methylbenzoyl)-6,7,8-trimethoxy-16-(2-pyrazinylcarbonyl)-1,3,13,16,20-pentaazatetracyclo[20.3.1.0~2,11~.0~4,9~]hexacosa-2,4,6,8,10-pentaen-19-one
CID 155509656

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one?
The IUPAC name of 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one (CID 165427510) is 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one.
What is the SMILES notation for 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one?
The canonical SMILES for 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one is COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1cc(C)on1)CCCCN(C(=O)c1ccccc1C(F)(F)F)CC(=O)NCC1CCCN3C1.
What is the InChIKey of 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one?
The InChIKey is UVZATLLPQPHXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N6O7/c1-23-16-30(44-54-23)37(50)46-13-7-8-14-47(36(49)26-11-5-6-12-28(26)38(39,40)41)22-32(48)42-19-24-10-9-15-45(20-24)35-25(21-46)17-27-29(43-35)18-31(51-2)34(53-4)33(27)52-3/h5-6,11-12,16-18,24H,7-10,13-15,19-22H2,1-4H3,(H,42,48).
What are the key properties of 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one?
6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one has a molecular weight of 752.79 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-13-(5-methyl-1,2-oxazole-3-carbonyl)-18-[2-(trifluoromethyl)benzoyl]-1,3,13,18,21-pentazatetracyclo[21.3.1.02,11.04,9]heptacosa-2,4,6,8,10-pentaen-20-one is sourced from PubChem (CID 165427510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).