[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone

C20H20FN3O4 — CID 78849846

IUPAC[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H20FN3O4/c1-14-15(7-4-9-18(14)24(27)28)19(25)22-10-5-11-23(13-12-22)20(26)16-6-2-3-8-17(16)21/h2-4,6-9H,5,10-13H2,1H3
InChIKeyNJUDCOZXWJOVJY-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.03
Rot. Bonds3

About [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone

[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 78849846) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID78849846
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H20FN3O4/c1-14-15(7-4-9-18(14)24(27)28)19(25)22-10-5-11-23(13-12-22)20(26)16-6-2-3-8-17(16)21/h2-4,6-9H,5,10-13H2,1H3
InChIKeyNJUDCOZXWJOVJY-UHFFFAOYSA-N
XLogP3.03
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78851286
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-nitrophenyl)ethanone
CID 78849851
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[(2R)-2-(2-fluorophenyl)morpholin-4-yl]-(2-methyl-3-nitrophenyl)methanone
CID 95174446
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 46579613
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 133350754
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 78849846) is [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is NJUDCOZXWJOVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-14-15(7-4-9-18(14)24(27)28)19(25)22-10-5-11-23(13-12-22)20(26)16-6-2-3-8-17(16)21/h2-4,6-9H,5,10-13H2,1H3.
What are the key properties of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 385.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 78849846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).