4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane

C35H55BrCl2N4O6 — CID 157326676

IUPAC4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCCNCC1.COc1cc(Br)ccc1Cl.COc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C17H25ClN2O3.C10H20N2O2.C7H6BrClO.CH4/c1-17(2,3)23-16(21)20-9-5-8-19(10-11-20)13-6-7-14(18)15(12-13)22-4;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;1-10-7-4-5(8)2-3-6(7)9;/h6-7,12H,5,8-11H2,1-4H3;11H,4-8H2,1-3H3;2-4H,1H3;1H4
InChIKeyBEUPTEGWVNUFQS-UHFFFAOYSA-N
MW778.66 g/mol
LogP8.76
Rot. Bonds3

About 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane

4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane (PubChem CID 157326676) has the molecular formula C35H55BrCl2N4O6 and a molecular weight of 778.66 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane.

Molecular Properties

Compound Name4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane
PubChem CID157326676
Molecular FormulaC35H55BrCl2N4O6
Molecular Weight778.66 g/mol
Exact Mass776.27
IUPAC Name4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCCNCC1.COc1cc(Br)ccc1Cl.COc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C17H25ClN2O3.C10H20N2O2.C7H6BrClO.CH4/c1-17(2,3)23-16(21)20-9-5-8-19(10-11-20)13-6-7-14(18)15(12-13)22-4;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;1-10-7-4-5(8)2-3-6(7)9;/h6-7,12H,5,8-11H2,1-4H3;11H,4-8H2,1-3H3;2-4H,1H3;1H4
InChIKeyBEUPTEGWVNUFQS-UHFFFAOYSA-N
XLogP8.76
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.66
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
CID 157064417
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159471683
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158394704
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
CID 159737493
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
CID 159340031
1-(4-chloro-3-methoxyphenyl)piperazine;propane
CID 145414306

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane?
The IUPAC name of 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane (CID 157326676) is 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane.
What is the SMILES notation for 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane?
The canonical SMILES for 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCCNCC1.COc1cc(Br)ccc1Cl.COc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1Cl.
What is the InChIKey of 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane?
The InChIKey is BEUPTEGWVNUFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3.C10H20N2O2.C7H6BrClO.CH4/c1-17(2,3)23-16(21)20-9-5-8-19(10-11-20)13-6-7-14(18)15(12-13)22-4;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;1-10-7-4-5(8)2-3-6(7)9;/h6-7,12H,5,8-11H2,1-4H3;11H,4-8H2,1-3H3;2-4H,1H3;1H4.
What are the key properties of 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane?
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane has a molecular weight of 778.66 g/mol, XLogP of 8.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane is sourced from PubChem (CID 157326676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).