tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene

C24H29BrF2N2O3 — CID 145135440

IUPACtert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene
SMILESCC(C)(C)OC(=O)NC1COCC(N2Cc3ccc(Br)cc3C2)C1.Fc1ccc(F)cc1
InChIInChI=1S/C18H25BrN2O3.C6H4F2/c1-18(2,3)24-17(22)20-15-7-16(11-23-10-15)21-8-12-4-5-14(19)6-13(12)9-21;7-5-1-2-6(8)4-3-5/h4-6,15-16H,7-11H2,1-3H3,(H,20,22);1-4H
InChIKeyCMKSFNPJZZPPOF-UHFFFAOYSA-N
MW511.41 g/mol
LogP5.41
Rot. Bonds2

About tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene

tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene (PubChem CID 145135440) has the molecular formula C24H29BrF2N2O3 and a molecular weight of 511.41 g/mol. Its IUPAC name is tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene.

Molecular Properties

Compound Nametert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene
PubChem CID145135440
Molecular FormulaC24H29BrF2N2O3
Molecular Weight511.41 g/mol
Exact Mass510.13
IUPAC Nametert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene
SMILESCC(C)(C)OC(=O)NC1COCC(N2Cc3ccc(Br)cc3C2)C1.Fc1ccc(F)cc1
InChIInChI=1S/C18H25BrN2O3.C6H4F2/c1-18(2,3)24-17(22)20-15-7-16(11-23-10-15)21-8-12-4-5-14(19)6-13(12)9-21;7-5-1-2-6(8)4-3-5/h4-6,15-16H,7-11H2,1-3H3,(H,20,22);1-4H
InChIKeyCMKSFNPJZZPPOF-UHFFFAOYSA-N
XLogP5.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene?
The IUPAC name of tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene (CID 145135440) is tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene.
What is the SMILES notation for tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene?
The canonical SMILES for tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene is CC(C)(C)OC(=O)NC1COCC(N2Cc3ccc(Br)cc3C2)C1.Fc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene?
The InChIKey is CMKSFNPJZZPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3.C6H4F2/c1-18(2,3)24-17(22)20-15-7-16(11-23-10-15)21-8-12-4-5-14(19)6-13(12)9-21;7-5-1-2-6(8)4-3-5/h4-6,15-16H,7-11H2,1-3H3,(H,20,22);1-4H.
What are the key properties of tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene?
tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene has a molecular weight of 511.41 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(5-bromo-1,3-dihydroisoindol-2-yl)oxan-3-yl]carbamate;1,4-difluorobenzene is sourced from PubChem (CID 145135440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).