(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride

C34H33ClN6O4 — CID 73053618

IUPAC(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIInChI=1S/C34H32N6O4.ClH/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35;/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41);1H/t22-,31+;/m0./s1
InChIKeyKJQSWSCZXIBDAD-FECWTRRMSA-N
MW625.13 g/mol
LogP4.36
Rot. Bonds6

About (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 73053618) has the molecular formula C34H33ClN6O4 and a molecular weight of 625.13 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID73053618
Molecular FormulaC34H33ClN6O4
Molecular Weight625.13 g/mol
Exact Mass624.23
IUPAC Name(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIInChI=1S/C34H32N6O4.ClH/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35;/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41);1H/t22-,31+;/m0./s1
InChIKeyKJQSWSCZXIBDAD-FECWTRRMSA-N
XLogP4.36
TPSA132.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.13
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 73053618) is (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl.
What is the InChIKey of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is KJQSWSCZXIBDAD-FECWTRRMSA-N. The full InChI is InChI=1S/C34H32N6O4.ClH/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35;/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41);1H/t22-,31+;/m0./s1.
What are the key properties of (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 625.13 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 73053618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).