(3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid

C31H29ClN2O9 — CID 54675189

IUPAC(3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid
SMILESCN1C[C@@H]2CNC(=O)c3cc(Cl)ccc3[C@H]2C1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C13H15ClN2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-16-6-8-5-15-13(17)11-4-9(14)2-3-10(11)12(8)7-16/h1-10,13-14H,(H,19,20)(H,21,22);2-4,8,12H,5-7H2,1H3,(H,15,17)/t13-,14-;8-,12-/m00/s1
InChIKeyYATAVIREINYMRV-RJEBMDTQSA-N
MW609.03 g/mol
LogP3.34
Rot. Bonds7

About (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid

(3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid (PubChem CID 54675189) has the molecular formula C31H29ClN2O9 and a molecular weight of 609.03 g/mol. Its IUPAC name is (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid.

Molecular Properties

Compound Name(3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid
PubChem CID54675189
Molecular FormulaC31H29ClN2O9
Molecular Weight609.03 g/mol
Exact Mass608.16
IUPAC Name(3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid
SMILESCN1C[C@@H]2CNC(=O)c3cc(Cl)ccc3[C@H]2C1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C13H15ClN2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-16-6-8-5-15-13(17)11-4-9(14)2-3-10(11)12(8)7-16/h1-10,13-14H,(H,19,20)(H,21,22);2-4,8,12H,5-7H2,1H3,(H,15,17)/t13-,14-;8-,12-/m00/s1
InChIKeyYATAVIREINYMRV-RJEBMDTQSA-N
XLogP3.34
TPSA159.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.03
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid?
The IUPAC name of (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid (CID 54675189) is (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid.
What is the SMILES notation for (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid?
The canonical SMILES for (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid is CN1C[C@@H]2CNC(=O)c3cc(Cl)ccc3[C@H]2C1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid?
The InChIKey is YATAVIREINYMRV-RJEBMDTQSA-N. The full InChI is InChI=1S/C18H14O8.C13H15ClN2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-16-6-8-5-15-13(17)11-4-9(14)2-3-10(11)12(8)7-16/h1-10,13-14H,(H,19,20)(H,21,22);2-4,8,12H,5-7H2,1H3,(H,15,17)/t13-,14-;8-,12-/m00/s1.
What are the key properties of (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid?
(3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid has a molecular weight of 609.03 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid is sourced from PubChem (CID 54675189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).