(4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

C21H27N3O2 — CID 59511151

IUPAC(4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESCCc1ccccc1[C@@H]1C2=C(CNC2=O)N[C@@H]2CCCC[C@H]2N1C(C)=O
InChIInChI=1S/C21H27N3O2/c1-3-14-8-4-5-9-15(14)20-19-17(12-22-21(19)26)23-16-10-6-7-11-18(16)24(20)13(2)25/h4-5,8-9,16,18,20,23H,3,6-7,10-12H2,1-2H3,(H,22,26)/t16-,18-,20-/m1/s1
InChIKeyFMQIOKGHIPGKHK-YVWKXTFCSA-N
MW353.47 g/mol
LogP2.44
Rot. Bonds2

About (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

(4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 59511151) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name(4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID59511151
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESCCc1ccccc1[C@@H]1C2=C(CNC2=O)N[C@@H]2CCCC[C@H]2N1C(C)=O
InChIInChI=1S/C21H27N3O2/c1-3-14-8-4-5-9-15(14)20-19-17(12-22-21(19)26)23-16-10-6-7-11-18(16)24(20)13(2)25/h4-5,8-9,16,18,20,23H,3,6-7,10-12H2,1-2H3,(H,22,26)/t16-,18-,20-/m1/s1
InChIKeyFMQIOKGHIPGKHK-YVWKXTFCSA-N
XLogP2.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 59511151) is (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is CCc1ccccc1[C@@H]1C2=C(CNC2=O)N[C@@H]2CCCC[C@H]2N1C(C)=O.
What is the InChIKey of (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is FMQIOKGHIPGKHK-YVWKXTFCSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-3-14-8-4-5-9-15(14)20-19-17(12-22-21(19)26)23-16-10-6-7-11-18(16)24(20)13(2)25/h4-5,8-9,16,18,20,23H,3,6-7,10-12H2,1-2H3,(H,22,26)/t16-,18-,20-/m1/s1.
What are the key properties of (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
(4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 353.47 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aR,9aR)-5-acetyl-4-(2-ethylphenyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 59511151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).