tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C29H26BrN5O4 — CID 90038241

IUPACtert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3cc(Br)ccc23)C1=O
InChIInChI=1S/C29H26BrN5O4/c1-29(2,3)39-28(37)32-22-17-38-26-11-7-6-10-24(26)34(27(22)36)16-21-20-13-12-19(30)14-25(20)35(33-21)23-9-5-4-8-18(23)15-31/h4-14,22H,16-17H2,1-3H3,(H,32,37)/t22-/m0/s1
InChIKeyONYKFCDNBFHWJB-QFIPXVFZSA-N
MW588.46 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 90038241) has the molecular formula C29H26BrN5O4 and a molecular weight of 588.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID90038241
Molecular FormulaC29H26BrN5O4
Molecular Weight588.46 g/mol
Exact Mass587.12
IUPAC Nametert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3cc(Br)ccc23)C1=O
InChIInChI=1S/C29H26BrN5O4/c1-29(2,3)39-28(37)32-22-17-38-26-11-7-6-10-24(26)34(27(22)36)16-21-20-13-12-19(30)14-25(20)35(33-21)23-9-5-4-8-18(23)15-31/h4-14,22H,16-17H2,1-3H3,(H,32,37)/t22-/m0/s1
InChIKeyONYKFCDNBFHWJB-QFIPXVFZSA-N
XLogP5.48
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 90038241) is tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3cc(Br)ccc23)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is ONYKFCDNBFHWJB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26BrN5O4/c1-29(2,3)39-28(37)32-22-17-38-26-11-7-6-10-24(26)34(27(22)36)16-21-20-13-12-19(30)14-25(20)35(33-21)23-9-5-4-8-18(23)15-31/h4-14,22H,16-17H2,1-3H3,(H,32,37)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 588.46 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 90038241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).