(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

C27H31ClF3N5O2 — CID 175886316

IUPAC(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
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)CC3CN(CC4CCN(C)CC4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C27H31ClF3N5O2/c1-16-11-19(27(29,30)31)13-22(32-16)36-23(37)12-18-15-35(14-17-7-9-33(2)10-8-17)25-20(28)5-4-6-21(25)34(3)26(38)24(18)36/h4-6,11,13,17-18,24H,7-10,12,14-15H2,1-3H3/t18?,24-/m0/s1
InChIKeyYIBFAHUYJQPSTI-LUTIACGYSA-N
MW550.03 g/mol
LogP4.61
Rot. Bonds3

About (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

(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 (PubChem CID 175886316) has the molecular formula C27H31ClF3N5O2 and a molecular weight of 550.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175886316
Molecular FormulaC27H31ClF3N5O2
Molecular Weight550.03 g/mol
Exact Mass549.21
IUPAC Name(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
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)CC3CN(CC4CCN(C)CC4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1
InChIInChI=1S/C27H31ClF3N5O2/c1-16-11-19(27(29,30)31)13-22(32-16)36-23(37)12-18-15-35(14-17-7-9-33(2)10-8-17)25-20(28)5-4-6-21(25)34(3)26(38)24(18)36/h4-6,11,13,17-18,24H,7-10,12,14-15H2,1-3H3/t18?,24-/m0/s1
InChIKeyYIBFAHUYJQPSTI-LUTIACGYSA-N
XLogP4.61
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
[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
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
(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
2-[(5R)-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]methyl]-6-prop-2-enoyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-yl]acetonitrile
CID 176826781
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(F)(F)F)cc(N2C(=O)CC3CN(CC4CCN(C)CC4)c4c(Cl)cccc4N(C)C(=O)[C@H]32)n1.
What is the InChIKey of (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?
The InChIKey is YIBFAHUYJQPSTI-LUTIACGYSA-N. The full InChI is InChI=1S/C27H31ClF3N5O2/c1-16-11-19(27(29,30)31)13-22(32-16)36-23(37)12-18-15-35(14-17-7-9-33(2)10-8-17)25-20(28)5-4-6-21(25)34(3)26(38)24(18)36/h4-6,11,13,17-18,24H,7-10,12,14-15H2,1-3H3/t18?,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.03 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175886316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).