(3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone

C26H26Cl2F2N4O3 — CID 167098554

IUPAC(3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(O)N(Cc1ccc(OC(F)F)cc1)[C@@H](C)C3
InChIInChI=1S/C26H26Cl2F2N4O3/c1-14-9-22-19(13-33(14)24(35)17-5-8-20(27)21(28)10-17)23-25(36)32(15(2)11-34(23)31-22)12-16-3-6-18(7-4-16)37-26(29)30/h3-8,10,14-15,25-26,36H,9,11-13H2,1-2H3/t14-,15+,25?/m1/s1
InChIKeyXZWZRLZXTPKTOS-SVLBOIQBSA-N
MW551.42 g/mol
LogP5.27
Rot. Bonds5

About (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone

(3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone (PubChem CID 167098554) has the molecular formula C26H26Cl2F2N4O3 and a molecular weight of 551.42 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone
PubChem CID167098554
Molecular FormulaC26H26Cl2F2N4O3
Molecular Weight551.42 g/mol
Exact Mass550.14
IUPAC Name(3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(O)N(Cc1ccc(OC(F)F)cc1)[C@@H](C)C3
InChIInChI=1S/C26H26Cl2F2N4O3/c1-14-9-22-19(13-33(14)24(35)17-5-8-20(27)21(28)10-17)23-25(36)32(15(2)11-34(23)31-22)12-16-3-6-18(7-4-16)37-26(29)30/h3-8,10,14-15,25-26,36H,9,11-13H2,1-2H3/t14-,15+,25?/m1/s1
InChIKeyXZWZRLZXTPKTOS-SVLBOIQBSA-N
XLogP5.27
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone with MolForge

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Related Compounds

[(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
(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
(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
(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
(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
2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile
CID 155366379
(3,4-dichlorophenyl)-[(5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone
CID 165381886
(6R,11R)-12-(4-chloro-3-cyanobenzoyl)-4-[(1R)-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 175774467
(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
(3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone
CID 155343762
(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-[(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

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone (CID 167098554) is (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(O)N(Cc1ccc(OC(F)F)cc1)[C@@H](C)C3.
What is the InChIKey of (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone?
The InChIKey is XZWZRLZXTPKTOS-SVLBOIQBSA-N. The full InChI is InChI=1S/C26H26Cl2F2N4O3/c1-14-9-22-19(13-33(14)24(35)17-5-8-20(27)21(28)10-17)23-25(36)32(15(2)11-34(23)31-22)12-16-3-6-18(7-4-16)37-26(29)30/h3-8,10,14-15,25-26,36H,9,11-13H2,1-2H3/t14-,15+,25?/m1/s1.
What are the key properties of (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone?
(3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone has a molecular weight of 551.42 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone is sourced from PubChem (CID 167098554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).