N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide

C17H24FN3O2 — CID 110811477

IUPACN-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H24FN3O2/c1-17(2,3)19-16(23)21-9-5-8-20(10-11-21)15(22)13-6-4-7-14(18)12-13/h4,6-7,12H,5,8-11H2,1-3H3,(H,19,23)
InChIKeyHRYVUJNABMBTQV-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.48
Rot. Bonds1

About N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide

N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 110811477) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID110811477
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC NameN-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H24FN3O2/c1-17(2,3)19-16(23)21-9-5-8-20(10-11-21)15(22)13-6-4-7-14(18)12-13/h4,6-7,12H,5,8-11H2,1-3H3,(H,19,23)
InChIKeyHRYVUJNABMBTQV-UHFFFAOYSA-N
XLogP2.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110365289
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
(3-fluorophenyl)-[4-[2-(methylamino)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136547488
N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813577
N-tert-butyl-3-(piperidine-1-carbonyl)benzamide
CID 109052027
4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813680
4-(4-acetamidobenzoyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813341
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 110811477) is N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HRYVUJNABMBTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-17(2,3)19-16(23)21-9-5-8-20(10-11-21)15(22)13-6-4-7-14(18)12-13/h4,6-7,12H,5,8-11H2,1-3H3,(H,19,23).
What are the key properties of N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3-fluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).