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

C24H25N3O5 — CID 42741158

IUPAC[1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCOc1cc(OC)cc(C2c3cccn3CCCN2C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H25N3O5/c1-16-7-8-17(14-22(16)27(29)30)24(28)26-11-5-10-25-9-4-6-21(25)23(26)18-12-19(31-2)15-20(13-18)32-3/h4,6-9,12-15,23H,5,10-11H2,1-3H3
InChIKeyNBMJKVPKGOYHDF-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.36
Rot. Bonds5

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

[1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 42741158) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is [1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID42741158
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name[1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCOc1cc(OC)cc(C2c3cccn3CCCN2C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H25N3O5/c1-16-7-8-17(14-22(16)27(29)30)24(28)26-11-5-10-25-9-4-6-21(25)23(26)18-12-19(31-2)15-20(13-18)32-3/h4,6-9,12-15,23H,5,10-11H2,1-3H3
InChIKeyNBMJKVPKGOYHDF-UHFFFAOYSA-N
XLogP4.36
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-methyl-3-nitrophenyl)-[1-(4-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 3438192
(4-butoxyphenyl)-[1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 42741024
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231844
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 51648656
1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036734
[1-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
CID 42741140
[4-methoxy-3-(trifluoromethyl)phenyl]-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 97473423

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone (CID 42741158) is [1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone is COc1cc(OC)cc(C2c3cccn3CCCN2C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is NBMJKVPKGOYHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-16-7-8-17(14-22(16)27(29)30)24(28)26-11-5-10-25-9-4-6-21(25)23(26)18-12-19(31-2)15-20(13-18)32-3/h4,6-9,12-15,23H,5,10-11H2,1-3H3.
What are the key properties of [1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone?
[1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 435.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 42741158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).