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

C33H31N7O4 — CID 73056597

IUPAC(2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-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(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2OC12CCOCC2
InChIInChI=1S/C33H31N7O4/c1-21(36-2)31(41)37-30-32(42)39(28-12-11-22(18-34)17-29(28)44-33(30)13-15-43-16-14-33)20-25-24-8-4-6-10-27(24)40(38-25)26-9-5-3-7-23(26)19-35/h3-12,17,21,30,36H,13-16,20H2,1-2H3,(H,37,41)/t21-,30+/m0/s1
InChIKeyVHZOTCUSUQHZSC-URAOTHONSA-N
MW589.66 g/mol
LogP3.34
Rot. Bonds6

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

(2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (PubChem CID 73056597) has the molecular formula C33H31N7O4 and a molecular weight of 589.66 g/mol. Its IUPAC name is (2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide
PubChem CID73056597
Molecular FormulaC33H31N7O4
Molecular Weight589.66 g/mol
Exact Mass589.24
IUPAC Name(2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-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(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2OC12CCOCC2
InChIInChI=1S/C33H31N7O4/c1-21(36-2)31(41)37-30-32(42)39(28-12-11-22(18-34)17-29(28)44-33(30)13-15-43-16-14-33)20-25-24-8-4-6-10-27(24)40(38-25)26-9-5-3-7-23(26)19-35/h3-12,17,21,30,36H,13-16,20H2,1-2H3,(H,37,41)/t21-,30+/m0/s1
InChIKeyVHZOTCUSUQHZSC-URAOTHONSA-N
XLogP3.34
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.66
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (CID 73056597) is (2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-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-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-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(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2OC12CCOCC2.
What is the InChIKey of (2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
The InChIKey is VHZOTCUSUQHZSC-URAOTHONSA-N. The full InChI is InChI=1S/C33H31N7O4/c1-21(36-2)31(41)37-30-32(42)39(28-12-11-22(18-34)17-29(28)44-33(30)13-15-43-16-14-33)20-25-24-8-4-6-10-27(24)40(38-25)26-9-5-3-7-23(26)19-35/h3-12,17,21,30,36H,13-16,20H2,1-2H3,(H,37,41)/t21-,30+/m0/s1.
What are the key properties of (2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide has a molecular weight of 589.66 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-8-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73056597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).