(2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide

C32H31BrN6O4 — CID 90060676

IUPAC(2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccc(Br)cc2OC12CCOCC2
InChIInChI=1S/C32H31BrN6O4/c1-20(35-2)30(40)37-29-31(41)38(27-11-10-23(33)16-28(27)43-32(29)12-14-42-15-13-32)19-22-7-5-9-26-24(22)18-36-39(26)25-8-4-3-6-21(25)17-34/h3-11,16,18,20,29,35H,12-15,19H2,1-2H3,(H,37,40)/t20-,29+/m0/s1
InChIKeyWLCBYDQXWPRQBT-AFJIDDCJSA-N
MW643.54 g/mol
LogP4.23
Rot. Bonds6

About (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (PubChem CID 90060676) has the molecular formula C32H31BrN6O4 and a molecular weight of 643.54 g/mol. Its IUPAC name is (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
PubChem CID90060676
Molecular FormulaC32H31BrN6O4
Molecular Weight643.54 g/mol
Exact Mass642.16
IUPAC Name(2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccc(Br)cc2OC12CCOCC2
InChIInChI=1S/C32H31BrN6O4/c1-20(35-2)30(40)37-29-31(41)38(27-11-10-23(33)16-28(27)43-32(29)12-14-42-15-13-32)19-22-7-5-9-26-24(22)18-36-39(26)25-8-4-3-6-21(25)17-34/h3-11,16,18,20,29,35H,12-15,19H2,1-2H3,(H,37,40)/t20-,29+/m0/s1
InChIKeyWLCBYDQXWPRQBT-AFJIDDCJSA-N
XLogP4.23
TPSA121.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (CID 90060676) is (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccc(Br)cc2OC12CCOCC2.
What is the InChIKey of (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
The InChIKey is WLCBYDQXWPRQBT-AFJIDDCJSA-N. The full InChI is InChI=1S/C32H31BrN6O4/c1-20(35-2)30(40)37-29-31(41)38(27-11-10-23(33)16-28(27)43-32(29)12-14-42-15-13-32)19-22-7-5-9-26-24(22)18-36-39(26)25-8-4-3-6-21(25)17-34/h3-11,16,18,20,29,35H,12-15,19H2,1-2H3,(H,37,40)/t20-,29+/m0/s1.
What are the key properties of (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide has a molecular weight of 643.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90060676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).