ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate

C21H27N3O3 — CID 58765339

IUPACethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate
SMILESCCOC(=O)CN1[C@@H]2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-2-27-18(25)13-24-17-11-7-6-10-15(17)23-16-12-22-21(26)19(16)20(24)14-8-4-3-5-9-14/h3-5,8-9,15,17,20,23H,2,6-7,10-13H2,1H3,(H,22,26)/t15-,17-,20-/m1/s1
InChIKeyBDGCGKHNZWNGER-WRWLIDTKSA-N
MW369.47 g/mol
LogP1.89
Rot. Bonds4

About ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate

ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate (PubChem CID 58765339) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate
PubChem CID58765339
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate
SMILESCCOC(=O)CN1[C@@H]2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-2-27-18(25)13-24-17-11-7-6-10-15(17)23-16-12-22-21(26)19(16)20(24)14-8-4-3-5-9-14/h3-5,8-9,15,17,20,23H,2,6-7,10-13H2,1H3,(H,22,26)/t15-,17-,20-/m1/s1
InChIKeyBDGCGKHNZWNGER-WRWLIDTKSA-N
XLogP1.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate?
The IUPAC name of ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate (CID 58765339) is ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate is CCOC(=O)CN1[C@@H]2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate?
The InChIKey is BDGCGKHNZWNGER-WRWLIDTKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-27-18(25)13-24-17-11-7-6-10-15(17)23-16-12-22-21(26)19(16)20(24)14-8-4-3-5-9-14/h3-5,8-9,15,17,20,23H,2,6-7,10-13H2,1H3,(H,22,26)/t15-,17-,20-/m1/s1.
What are the key properties of ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate?
ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate has a molecular weight of 369.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,5aR,9aR)-3-oxo-4-phenyl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 58765339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).