tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate

C17H22FN3O5 — CID 113229626

IUPACtert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22FN3O5/c1-17(2,3)26-16(23)20-8-4-7-19(9-10-20)15(22)13-11-12(18)5-6-14(13)21(24)25/h5-6,11H,4,7-10H2,1-3H3
InChIKeyCXTAITPLDMMFAI-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 113229626) has the molecular formula C17H22FN3O5 and a molecular weight of 367.38 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID113229626
Molecular FormulaC17H22FN3O5
Molecular Weight367.38 g/mol
Exact Mass367.15
IUPAC Nametert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H22FN3O5/c1-17(2,3)26-16(23)20-8-4-7-19(9-10-20)15(22)13-11-12(18)5-6-14(13)21(24)25/h5-6,11H,4,7-10H2,1-3H3
InChIKeyCXTAITPLDMMFAI-UHFFFAOYSA-N
XLogP2.82
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.82
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

(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 80660098
tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
CID 162059221
tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate
CID 122420195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate (CID 113229626) is tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is CXTAITPLDMMFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5/c1-17(2,3)26-16(23)20-8-4-7-19(9-10-20)15(22)13-11-12(18)5-6-14(13)21(24)25/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 113229626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).