(11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C30H34F3N7O2 — CID 175886575

IUPAC(11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)CC3CN(Cc4nc5n(c4C)CCN(C)C5)c4c(C)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C30H34F3N7O2/c1-17-7-6-8-23-27(17)38(15-22-19(3)39-10-9-36(4)16-25(39)35-22)14-20-12-26(41)40(28(20)29(42)37(23)5)24-13-21(30(31,32)33)11-18(2)34-24/h6-8,11,13,20,28H,9-10,12,14-16H2,1-5H3/t20?,28-/m0/s1
InChIKeyYYDRJHMBEJWIPS-GPIXMLASSA-N
MW581.64 g/mol
LogP4.07
Rot. Bonds3

About (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 175886575) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

Compound Name(11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
PubChem CID175886575
Molecular FormulaC30H34F3N7O2
Molecular Weight581.64 g/mol
Exact Mass581.27
IUPAC Name(11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)CC3CN(Cc4nc5n(c4C)CCN(C)C5)c4c(C)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C30H34F3N7O2/c1-17-7-6-8-23-27(17)38(15-22-19(3)39-10-9-36(4)16-25(39)35-22)14-20-12-26(41)40(28(20)29(42)37(23)5)24-13-21(30(31,32)33)11-18(2)34-24/h6-8,11,13,20,28H,9-10,12,14-16H2,1-5H3/t20?,28-/m0/s1
InChIKeyYYDRJHMBEJWIPS-GPIXMLASSA-N
XLogP4.07
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The IUPAC name of (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 175886575) is (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.
What is the SMILES notation for (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The canonical SMILES for (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is Cc1cc(C(F)(F)F)cc(N2C(=O)CC3CN(Cc4nc5n(c4C)CCN(C)C5)c4c(C)cccc4N(C)C(=O)[C@H]32)n1.
What is the InChIKey of (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The InChIKey is YYDRJHMBEJWIPS-GPIXMLASSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-17-7-6-8-23-27(17)38(15-22-19(3)39-10-9-36(4)16-25(39)35-22)14-20-12-26(41)40(28(20)29(42)37(23)5)24-13-21(30(31,32)33)11-18(2)34-24/h6-8,11,13,20,28H,9-10,12,14-16H2,1-5H3/t20?,28-/m0/s1.
What are the key properties of (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
(11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 581.64 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11aS)-5-[(3,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6,10-dimethyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 175886575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).