1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone

C26H26F2N2O — CID 23904631

IUPAC1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C26H26F2N2O/c27-23-12-13-24(28)22(18-23)19-29-14-7-15-30(17-16-29)26(31)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-13,18,25H,7,14-17,19H2
InChIKeyUOZQDYQTCPFKFB-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.83
Rot. Bonds5

About 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone

1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone (PubChem CID 23904631) has the molecular formula C26H26F2N2O and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
PubChem CID23904631
Molecular FormulaC26H26F2N2O
Molecular Weight420.50 g/mol
Exact Mass420.20
IUPAC Name1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C26H26F2N2O/c27-23-12-13-24(28)22(18-23)19-29-14-7-15-30(17-16-29)26(31)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-13,18,25H,7,14-17,19H2
InChIKeyUOZQDYQTCPFKFB-UHFFFAOYSA-N
XLogP4.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23792504
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384967
1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 23907830
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384961
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366351
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 78849819
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
1-(4-ethylpiperazin-1-yl)-2,2-diphenylethanone
CID 2303179
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone (CID 23904631) is 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CCCN(Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
The InChIKey is UOZQDYQTCPFKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O/c27-23-12-13-24(28)22(18-23)19-29-14-7-15-30(17-16-29)26(31)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-13,18,25H,7,14-17,19H2.
What are the key properties of 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone has a molecular weight of 420.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 23904631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).