(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

C23H25ClF3N5O2 — CID 175896355

IUPAC(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
SMILESCNCCN1C[C@H]2CC(=O)N(c3cc(C(F)(F)F)cc(C)n3)[C@@H]2C(=O)N(C)c2cccc(Cl)c21
InChIInChI=1S/C23H25ClF3N5O2/c1-13-9-15(23(25,26)27)11-18(29-13)32-19(33)10-14-12-31(8-7-28-2)21-16(24)5-4-6-17(21)30(3)22(34)20(14)32/h4-6,9,11,14,20,28H,7-8,10,12H2,1-3H3/t14-,20+/m1/s1
InChIKeyHODPZPDKPXAKBA-VLIAUNLRSA-N
MW495.93 g/mol
LogP3.49
Rot. Bonds4

About (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

(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 (PubChem CID 175896355) has the molecular formula C23H25ClF3N5O2 and a molecular weight of 495.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175896355
Molecular FormulaC23H25ClF3N5O2
Molecular Weight495.93 g/mol
Exact Mass495.16
IUPAC Name(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
SMILESCNCCN1C[C@H]2CC(=O)N(c3cc(C(F)(F)F)cc(C)n3)[C@@H]2C(=O)N(C)c2cccc(Cl)c21
InChIInChI=1S/C23H25ClF3N5O2/c1-13-9-15(23(25,26)27)11-18(29-13)32-19(33)10-14-12-31(8-7-28-2)21-16(24)5-4-6-17(21)30(3)22(34)20(14)32/h4-6,9,11,14,20,28H,7-8,10,12H2,1-3H3/t14-,20+/m1/s1
InChIKeyHODPZPDKPXAKBA-VLIAUNLRSA-N
XLogP3.49
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

(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
(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-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
[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
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
(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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCCN1C[C@H]2CC(=O)N(c3cc(C(F)(F)F)cc(C)n3)[C@@H]2C(=O)N(C)c2cccc(Cl)c21.
What is the InChIKey of (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?
The InChIKey is HODPZPDKPXAKBA-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H25ClF3N5O2/c1-13-9-15(23(25,26)27)11-18(29-13)32-19(33)10-14-12-31(8-7-28-2)21-16(24)5-4-6-17(21)30(3)22(34)20(14)32/h4-6,9,11,14,20,28H,7-8,10,12H2,1-3H3/t14-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.93 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175896355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).