1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane

C24H27BrN2O2 — CID 3337520

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane
SMILESCOc1cc(Br)c(C(c2ccc3ccccc3c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C24H27BrN2O2/c1-28-22-15-20(21(25)16-23(22)29-2)24(27-12-5-10-26-11-13-27)19-9-8-17-6-3-4-7-18(17)14-19/h3-4,6-9,14-16,24,26H,5,10-13H2,1-2H3
InChIKeyNIWDFZYTBTULNI-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.00
Rot. Bonds5

About 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane

1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane (PubChem CID 3337520) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane
PubChem CID3337520
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane
SMILESCOc1cc(Br)c(C(c2ccc3ccccc3c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C24H27BrN2O2/c1-28-22-15-20(21(25)16-23(22)29-2)24(27-12-5-10-26-11-13-27)19-9-8-17-6-3-4-7-18(17)14-19/h3-4,6-9,14-16,24,26H,5,10-13H2,1-2H3
InChIKeyNIWDFZYTBTULNI-UHFFFAOYSA-N
XLogP5.00
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 3770167
1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4296709
1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3824077
1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4585149
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
CID 3756439
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-(1-naphthalen-2-ylethyl)-1,4-diazepane
CID 61058086
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane (CID 3337520) is 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane is COc1cc(Br)c(C(c2ccc3ccccc3c2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane?
The InChIKey is NIWDFZYTBTULNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2/c1-28-22-15-20(21(25)16-23(22)29-2)24(27-12-5-10-26-11-13-27)19-9-8-17-6-3-4-7-18(17)14-19/h3-4,6-9,14-16,24,26H,5,10-13H2,1-2H3.
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane?
1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane has a molecular weight of 455.40 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3337520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).