3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one

C25H31FN2O2 — CID 78850093

IUPAC3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C25H31FN2O2/c1-25(2,3)20-12-9-19(10-13-20)11-14-23(29)27-15-6-16-28(18-17-27)24(30)21-7-4-5-8-22(21)26/h4-5,7-10,12-13H,6,11,14-18H2,1-3H3
InChIKeyQQPJUICQMZKLGP-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.43
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 78850093) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID78850093
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C25H31FN2O2/c1-25(2,3)20-12-9-19(10-13-20)11-14-23(29)27-15-6-16-28(18-17-27)24(30)21-7-4-5-8-22(21)26/h4-5,7-10,12-13H,6,11,14-18H2,1-3H3
InChIKeyQQPJUICQMZKLGP-UHFFFAOYSA-N
XLogP4.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 78898612
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 78873380
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
3-(4-methylphenyl)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547207
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32761996

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 78850093) is 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one is CC(C)(C)c1ccc(CCC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is QQPJUICQMZKLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-25(2,3)20-12-9-19(10-13-20)11-14-23(29)27-15-6-16-28(18-17-27)24(30)21-7-4-5-8-22(21)26/h4-5,7-10,12-13H,6,11,14-18H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 410.53 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 78850093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).