2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide

C21H23N3O3 — CID 126775093

IUPAC2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide
SMILESNC(=O)COc1cccc(C(=O)N2CC3CCCN3Cc3ccccc32)c1
InChIInChI=1S/C21H23N3O3/c22-20(25)14-27-18-8-3-6-15(11-18)21(26)24-13-17-7-4-10-23(17)12-16-5-1-2-9-19(16)24/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H2,22,25)
InChIKeyZYVVJKDNFUMLEH-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.18
Rot. Bonds4

About 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide

2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide (PubChem CID 126775093) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide
PubChem CID126775093
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide
SMILESNC(=O)COc1cccc(C(=O)N2CC3CCCN3Cc3ccccc32)c1
InChIInChI=1S/C21H23N3O3/c22-20(25)14-27-18-8-3-6-15(11-18)21(26)24-13-17-7-4-10-23(17)12-16-5-1-2-9-19(16)24/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H2,22,25)
InChIKeyZYVVJKDNFUMLEH-UHFFFAOYSA-N
XLogP2.18
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
CID 126782360
[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
CID 124614844
2-[3-[(3S)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 95327827
2-[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 45207852
6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone
CID 138052441
(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586428
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one
CID 96519753
2-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]acetamide
CID 124589501
N-cyclopropyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzamide
CID 60522591
2-[3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 134048762
2,3-dihydroindol-1-yl-(3-phenylmethoxyphenyl)methanone
CID 8778658

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide?
The IUPAC name of 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide (CID 126775093) is 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide.
What is the SMILES notation for 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide?
The canonical SMILES for 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide is NC(=O)COc1cccc(C(=O)N2CC3CCCN3Cc3ccccc32)c1.
What is the InChIKey of 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide?
The InChIKey is ZYVVJKDNFUMLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c22-20(25)14-27-18-8-3-6-15(11-18)21(26)24-13-17-7-4-10-23(17)12-16-5-1-2-9-19(16)24/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H2,22,25).
What are the key properties of 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide?
2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide has a molecular weight of 365.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide is sourced from PubChem (CID 126775093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).