(3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C27H32ClF3N6O2 — CID 170261477

IUPAC(3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-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)C[C@@H]3CN(CCN4CCN(C)CC4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C27H32ClF3N6O2/c1-17-13-19(27(29,30)31)15-22(32-17)37-23(38)14-18-16-36(12-11-35-9-7-33(2)8-10-35)25-20(28)5-4-6-21(25)34(3)26(39)24(18)37/h4-6,13,15,18,24H,7-12,14,16H2,1-3H3/t18-,24+/m1/s1
InChIKeyZZBKTTDHDLBYAF-KOSHJBKYSA-N
MW565.04 g/mol
LogP3.51
Rot. Bonds4

About (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 170261477) has the molecular formula C27H32ClF3N6O2 and a molecular weight of 565.04 g/mol. Its IUPAC name is (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-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(3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
PubChem CID170261477
Molecular FormulaC27H32ClF3N6O2
Molecular Weight565.04 g/mol
Exact Mass564.22
IUPAC Name(3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-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)C[C@@H]3CN(CCN4CCN(C)CC4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C27H32ClF3N6O2/c1-17-13-19(27(29,30)31)15-22(32-17)37-23(38)14-18-16-36(12-11-35-9-7-33(2)8-10-35)25-20(28)5-4-6-21(25)34(3)26(39)24(18)37/h4-6,13,15,18,24H,7-12,14,16H2,1-3H3/t18-,24+/m1/s1
InChIKeyZZBKTTDHDLBYAF-KOSHJBKYSA-N
XLogP3.51
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.04
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione with MolForge

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Related Compounds

(11aS)-6-chloro-10-methyl-5-[(1-methylpiperidin-4-yl)methyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 175886316
(3aR,11aS)-6-chloro-10-methyl-5-[2-(methylamino)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 175896355
(3aR,11aS)-6-chloro-5-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 172550628
tert-butyl (2R)-4-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-2-methylpiperazine-1-carboxylate
CID 172550618
[1-[2-[(3aR,11aS)-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,11-dioxo-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocin-5-yl]ethyl]-3,3-difluoropiperidin-4-yl]carbamic acid
CID 170156218
(3aR,11aS)-6,10-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 172550652
(3aR,11aS)-6-chloro-5-[[(7R)-7-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 175896342
(3aR,11aS)-6-chloro-5-[2-[[(3R,4R)-4-hydroxy-1-prop-2-enoylpiperidin-3-yl]-methylamino]ethyl]-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826954
(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
(3aR,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 172550648
(3aR,11aS)-5-[2-[(3aR,7aR)-2-prop-2-enoyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]ethyl]-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826989
(3aR,11aS)-5-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl]methyl]-6-chloro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
CID 176826825

Frequently Asked Questions

What is the IUPAC name of (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-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 (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 170261477) is (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-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 (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-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 (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-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)C[C@@H]3CN(CCN4CCN(C)CC4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1.
What is the InChIKey of (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The InChIKey is ZZBKTTDHDLBYAF-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H32ClF3N6O2/c1-17-13-19(27(29,30)31)15-22(32-17)37-23(38)14-18-16-36(12-11-35-9-7-33(2)8-10-35)25-20(28)5-4-6-21(25)34(3)26(39)24(18)37/h4-6,13,15,18,24H,7-12,14,16H2,1-3H3/t18-,24+/m1/s1.
What are the key properties of (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
(3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-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 565.04 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11aS)-6-chloro-10-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-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 170261477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).