1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C24H27N3O3 — CID 46032826

IUPAC1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccccc1C1c2cccn2CCCN1Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C24H27N3O3/c1-3-18-8-4-5-9-21(18)24-22-10-6-13-25(22)14-7-15-26(24)17-19-16-20(27(28)29)11-12-23(19)30-2/h4-6,8-13,16,24H,3,7,14-15,17H2,1-2H3
InChIKeySPSMKXGCQHXRAQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.96
Rot. Bonds6

About 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032826) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032826
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccccc1C1c2cccn2CCCN1Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C24H27N3O3/c1-3-18-8-4-5-9-21(18)24-22-10-6-13-25(22)14-7-15-26(24)17-19-16-20(27(28)29)11-12-23(19)30-2/h4-6,8-13,16,24H,3,7,14-15,17H2,1-2H3
InChIKeySPSMKXGCQHXRAQ-UHFFFAOYSA-N
XLogP4.96
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.96
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

(1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232391
1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032799
1-(3,4-difluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032848
2-[(3-nitrophenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845650
(1S)-2-[(2,3-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231827
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032361
2-[[(1S)-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231833
2-methoxy-5-[2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
CID 42845720
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231844
2-methoxy-4-nitro-6-[[(1R)-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231491
1-(2,5-dimethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032658
1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032629

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032826) is 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCc1ccccc1C1c2cccn2CCCN1Cc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is SPSMKXGCQHXRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-18-8-4-5-9-21(18)24-22-10-6-13-25(22)14-7-15-26(24)17-19-16-20(27(28)29)11-12-23(19)30-2/h4-6,8-13,16,24H,3,7,14-15,17H2,1-2H3.
What are the key properties of 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 405.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).