(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

C21H21Cl2N7O2 — CID 155342947

IUPAC(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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ncn[nH]1)CC3
InChIInChI=1S/C21H21Cl2N7O2/c1-11-7-17-14(9-29(11)20(31)13-3-4-15(22)16(23)8-13)18-21(32)28(5-6-30(18)27-17)12(2)19-24-10-25-26-19/h3-4,8,10-12H,5-7,9H2,1-2H3,(H,24,25,26)/t11-,12+/m1/s1
InChIKeyNCZBIMXYIJIEAS-NEPJUHHUSA-N
MW474.35 g/mol
LogP3.11
Rot. Bonds3

About (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

(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 (PubChem CID 155342947) has the molecular formula C21H21Cl2N7O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155342947
Molecular FormulaC21H21Cl2N7O2
Molecular Weight474.35 g/mol
Exact Mass473.11
IUPAC Name(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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ncn[nH]1)CC3
InChIInChI=1S/C21H21Cl2N7O2/c1-11-7-17-14(9-29(11)20(31)13-3-4-15(22)16(23)8-13)18-21(32)28(5-6-30(18)27-17)12(2)19-24-10-25-26-19/h3-4,8,10-12H,5-7,9H2,1-2H3,(H,24,25,26)/t11-,12+/m1/s1
InChIKeyNCZBIMXYIJIEAS-NEPJUHHUSA-N
XLogP3.11
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366458
(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
(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
(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155731708
(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-4-[(1S)-1-(1-methyl-6-oxopyridazin-3-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167220976
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ncn[nH]1)CC3.
What is the InChIKey of (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?
The InChIKey is NCZBIMXYIJIEAS-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H21Cl2N7O2/c1-11-7-17-14(9-29(11)20(31)13-3-4-15(22)16(23)8-13)18-21(32)28(5-6-30(18)27-17)12(2)19-24-10-25-26-19/h3-4,8,10-12H,5-7,9H2,1-2H3,(H,24,25,26)/t11-,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155342947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).