1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone

C23H23N3O4 — CID 4694670

IUPAC1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCCn2cccc2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O4/c27-22(17-30-16-18-8-2-1-3-9-18)25-15-7-14-24-13-6-12-21(24)23(25)19-10-4-5-11-20(19)26(28)29/h1-6,8-13,23H,7,14-17H2
InChIKeyGJSIMPRAWPNQFR-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.93
Rot. Bonds6

About 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone

1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone (PubChem CID 4694670) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone
PubChem CID4694670
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCCn2cccc2C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O4/c27-22(17-30-16-18-8-2-1-3-9-18)25-15-7-14-24-13-6-12-21(24)23(25)19-10-4-5-11-20(19)26(28)29/h1-6,8-13,23H,7,14-17H2
InChIKeyGJSIMPRAWPNQFR-UHFFFAOYSA-N
XLogP3.93
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-phenylmethoxyethanone
CID 134054456
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231844
1-[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-phenylmethoxyethanone
CID 3400445
(1S)-2-[(2,6-difluorophenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323172
(4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 3438192
(E)-3-phenyl-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]prop-2-en-1-one
CID 42742126
2,2-dichloro-1-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 42742112
2-phenylmethoxy-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94819194
2-benzyl-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032317
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032361
(1R)-2-[(2-nitrophenyl)methyl]-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 51939439

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone (CID 4694670) is 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCCn2cccc2C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone?
The InChIKey is GJSIMPRAWPNQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-22(17-30-16-18-8-2-1-3-9-18)25-15-7-14-24-13-6-12-21(24)23(25)19-10-4-5-11-20(19)26(28)29/h1-6,8-13,23H,7,14-17H2.
What are the key properties of 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone?
1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone has a molecular weight of 405.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 4694670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).