[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid

C28H21N5O4 — CID 90037321

IUPAC[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1COc2ccccc2N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C28H21N5O4/c1-31(28(35)36)25-17-37-26-13-7-6-12-23(26)32(27(25)34)16-20-19-9-3-5-11-22(19)33(24(20)15-30)21-10-4-2-8-18(21)14-29/h2-13,25H,16-17H2,1H3,(H,35,36)/t25-/m0/s1
InChIKeyQLCICBWBUAVNDQ-VWLOTQADSA-N
MW491.51 g/mol
LogP4.28
Rot. Bonds4

About [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid

[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid (PubChem CID 90037321) has the molecular formula C28H21N5O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid
PubChem CID90037321
Molecular FormulaC28H21N5O4
Molecular Weight491.51 g/mol
Exact Mass491.16
IUPAC Name[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1COc2ccccc2N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C28H21N5O4/c1-31(28(35)36)25-17-37-26-13-7-6-12-23(26)32(27(25)34)16-20-19-9-3-5-11-22(19)33(24(20)15-30)21-10-4-2-8-18(21)14-29/h2-13,25H,16-17H2,1H3,(H,35,36)/t25-/m0/s1
InChIKeyQLCICBWBUAVNDQ-VWLOTQADSA-N
XLogP4.28
TPSA122.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid (CID 90037321) is [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@H]1COc2ccccc2N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid?
The InChIKey is QLCICBWBUAVNDQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H21N5O4/c1-31(28(35)36)25-17-37-26-13-7-6-12-23(26)32(27(25)34)16-20-19-9-3-5-11-22(19)33(24(20)15-30)21-10-4-2-8-18(21)14-29/h2-13,25H,16-17H2,1H3,(H,35,36)/t25-/m0/s1.
What are the key properties of [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid?
[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid has a molecular weight of 491.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 90037321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).