(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C27H28Cl2N4O4 — CID 155366485

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(C(C)N2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cc1OC
InChIInChI=1S/C27H28Cl2N4O4/c1-15-11-22-19(14-32(15)26(34)18-5-7-20(28)21(29)12-18)25-27(35)31(9-10-33(25)30-22)16(2)17-6-8-23(36-3)24(13-17)37-4/h5-8,12-13,15-16H,9-11,14H2,1-4H3/t15-,16?/m1/s1
InChIKeyGQWCEZTVOOPJQG-AAFJCEBUSA-N
MW543.45 g/mol
LogP5.01
Rot. Bonds5

About (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366485) has the molecular formula C27H28Cl2N4O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366485
Molecular FormulaC27H28Cl2N4O4
Molecular Weight543.45 g/mol
Exact Mass542.15
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(C(C)N2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cc1OC
InChIInChI=1S/C27H28Cl2N4O4/c1-15-11-22-19(14-32(15)26(34)18-5-7-20(28)21(29)12-18)25-27(35)31(9-10-33(25)30-22)16(2)17-6-8-23(36-3)24(13-17)37-4/h5-8,12-13,15-16H,9-11,14H2,1-4H3/t15-,16?/m1/s1
InChIKeyGQWCEZTVOOPJQG-AAFJCEBUSA-N
XLogP5.01
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Related Compounds

(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342947
3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
CID 155342734
(5R)-4-(3,4-dichlorobenzoyl)-13-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 155342591
4-[(1S)-1-[(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile
CID 167220883
(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[(2-methyltetrazol-5-yl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366747
(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-difluorophenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366738
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220807
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-[2-oxo-1-(2,2,2-trifluoroethyl)-4-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220809
(11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366440
(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366889
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220784
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167248934

Frequently Asked Questions

What is the IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366485) is (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is COc1ccc(C(C)N2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cc1OC.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is GQWCEZTVOOPJQG-AAFJCEBUSA-N. The full InChI is InChI=1S/C27H28Cl2N4O4/c1-15-11-22-19(14-32(15)26(34)18-5-7-20(28)21(29)12-18)25-27(35)31(9-10-33(25)30-22)16(2)17-6-8-23(36-3)24(13-17)37-4/h5-8,12-13,15-16H,9-11,14H2,1-4H3/t15-,16?/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 543.45 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).