tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate

C27H34Br2N2O3 — CID 140508836

IUPACtert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN([C@@H]2c3ccccc3CC[C@H]2OCc2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C27H34Br2N2O3/c1-27(2,3)34-26(32)31-12-6-11-30(13-14-31)25-23-8-5-4-7-20(23)9-10-24(25)33-18-19-15-21(28)17-22(29)16-19/h4-5,7-8,15-17,24-25H,6,9-14,18H2,1-3H3/t24-,25-/m1/s1
InChIKeyZEGCKJJOKNGOBK-JWQCQUIFSA-N
MW594.39 g/mol
LogP6.73
Rot. Bonds4

About tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate (PubChem CID 140508836) has the molecular formula C27H34Br2N2O3 and a molecular weight of 594.39 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate
PubChem CID140508836
Molecular FormulaC27H34Br2N2O3
Molecular Weight594.39 g/mol
Exact Mass592.09
IUPAC Nametert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN([C@@H]2c3ccccc3CC[C@H]2OCc2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C27H34Br2N2O3/c1-27(2,3)34-26(32)31-12-6-11-30(13-14-31)25-23-8-5-4-7-20(23)9-10-24(25)33-18-19-15-21(28)17-22(29)16-19/h4-5,7-8,15-17,24-25H,6,9-14,18H2,1-3H3/t24-,25-/m1/s1
InChIKeyZEGCKJJOKNGOBK-JWQCQUIFSA-N
XLogP6.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.39
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
CID 68926970
tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate
CID 140508838
tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
CID 19379336
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CID 142001984
tert-butyl 4-(2-hydroxycyclohexyl)-1,4-diazepane-1-carboxylate
CID 115772291
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl 3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104538154
tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate
CID 97071912
tert-butyl 4-[2,3-dihydro-1H-inden-1-yl(methyl)carbamoyl]piperidine-1-carboxylate
CID 42941581
1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine
CID 68927097
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate (CID 140508836) is tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN([C@@H]2c3ccccc3CC[C@H]2OCc2cc(Br)cc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is ZEGCKJJOKNGOBK-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H34Br2N2O3/c1-27(2,3)34-26(32)31-12-6-11-30(13-14-31)25-23-8-5-4-7-20(23)9-10-24(25)33-18-19-15-21(28)17-22(29)16-19/h4-5,7-8,15-17,24-25H,6,9-14,18H2,1-3H3/t24-,25-/m1/s1.
What are the key properties of tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 594.39 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 140508836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).