(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

C20H20Cl2N8O2 — CID 155366747

IUPAC(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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(Cc1nnn(C)n1)CC3
InChIInChI=1S/C20H20Cl2N8O2/c1-11-7-16-13(9-29(11)19(31)12-3-4-14(21)15(22)8-12)18-20(32)28(5-6-30(18)24-16)10-17-23-26-27(2)25-17/h3-4,8,11H,5-7,9-10H2,1-2H3/t11-/m1/s1
InChIKeyOWJFFGOHBVRPSR-LLVKDONJSA-N
MW475.34 g/mol
LogP1.96
Rot. Bonds3

About (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

(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 (PubChem CID 155366747) has the molecular formula C20H20Cl2N8O2 and a molecular weight of 475.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155366747
Molecular FormulaC20H20Cl2N8O2
Molecular Weight475.34 g/mol
Exact Mass474.11
IUPAC Name(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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(Cc1nnn(C)n1)CC3
InChIInChI=1S/C20H20Cl2N8O2/c1-11-7-16-13(9-29(11)19(31)12-3-4-14(21)15(22)8-12)18-20(32)28(5-6-30(18)24-16)10-17-23-26-27(2)25-17/h3-4,8,11H,5-7,9-10H2,1-2H3/t11-/m1/s1
InChIKeyOWJFFGOHBVRPSR-LLVKDONJSA-N
XLogP1.96
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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
(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)-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)-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
(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
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
[(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone
CID 155731800
12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342780

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(Cc1nnn(C)n1)CC3.
What is the InChIKey of (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?
The InChIKey is OWJFFGOHBVRPSR-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20Cl2N8O2/c1-11-7-16-13(9-29(11)19(31)12-3-4-14(21)15(22)8-12)18-20(32)28(5-6-30(18)24-16)10-17-23-26-27(2)25-17/h3-4,8,11H,5-7,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155366747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).