tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate

C23H33BrN2O3 — CID 58495055

IUPACtert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(c(Br)c2CC1)N(C[C@@H]1CCCO1)CCC3
InChIInChI=1S/C23H33BrN2O3/c1-23(2,3)29-22(27)25-11-8-16-14-17-6-4-10-26(15-18-7-5-13-28-18)21(17)20(24)19(16)9-12-25/h14,18H,4-13,15H2,1-3H3/t18-/m0/s1
InChIKeyOSQPDCLNISBWER-SFHVURJKSA-N
MW465.43 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate

tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate (PubChem CID 58495055) has the molecular formula C23H33BrN2O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
PubChem CID58495055
Molecular FormulaC23H33BrN2O3
Molecular Weight465.43 g/mol
Exact Mass464.17
IUPAC Nametert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(c(Br)c2CC1)N(C[C@@H]1CCCO1)CCC3
InChIInChI=1S/C23H33BrN2O3/c1-23(2,3)29-22(27)25-11-8-16-14-17-6-4-10-26(15-18-7-5-13-28-18)21(17)20(24)19(16)9-12-25/h14,18H,4-13,15H2,1-3H3/t18-/m0/s1
InChIKeyOSQPDCLNISBWER-SFHVURJKSA-N
XLogP4.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate with MolForge

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Related Compounds

tert-butyl 5-bromo-4-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495074
tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate
CID 58495179
tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 70667080
tert-butyl 5-bromo-4-(2,2,2-trifluoroethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666968
tert-butyl 4-benzyl-5-bromo-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494910
tert-butyl 11-ethyl-1-(2-hydroxybutyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 71202823
tert-butyl 5-bromo-4-(2,2-difluoro-3-methoxypropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667158
tert-butyl 1-(2-methoxyethyl)-11-phenyl-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 71289679
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495288
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455
tert-butyl 4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 41242425
tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate
CID 58495097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate (CID 58495055) is tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate is CC(C)(C)OC(=O)N1CCc2cc3c(c(Br)c2CC1)N(C[C@@H]1CCCO1)CCC3.
What is the InChIKey of tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
The InChIKey is OSQPDCLNISBWER-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33BrN2O3/c1-23(2,3)29-22(27)25-11-8-16-14-17-6-4-10-26(15-18-7-5-13-28-18)21(17)20(24)19(16)9-12-25/h14,18H,4-13,15H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate?
tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate has a molecular weight of 465.43 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58495055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).