4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide

C29H30FN5O4 — CID 171733322

IUPAC4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
SMILES[C-]#[N+][C@@H]1CC2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c1cc3c(F)cccc3[nH]1)OCc1ccccc1NC2=O
InChIInChI=1S/C29H30FN5O4/c1-17(2)12-24(34(4)26(36)23-13-19-20(30)9-7-11-22(19)32-23)27(37)35-16-29(14-25(35)31-3)28(38)33-21-10-6-5-8-18(21)15-39-29/h5-11,13,17,24-25,32H,12,14-16H2,1-2,4H3,(H,33,38)/t24-,25-,29?/m0/s1
InChIKeyWYMWABMTHXQPPM-CXBRBUDWSA-N
MW531.59 g/mol
LogP4.18
Rot. Bonds5

About 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide

4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide (PubChem CID 171733322) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
PubChem CID171733322
Molecular FormulaC29H30FN5O4
Molecular Weight531.59 g/mol
Exact Mass531.23
IUPAC Name4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
SMILES[C-]#[N+][C@@H]1CC2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c1cc3c(F)cccc3[nH]1)OCc1ccccc1NC2=O
InChIInChI=1S/C29H30FN5O4/c1-17(2)12-24(34(4)26(36)23-13-19-20(30)9-7-11-22(19)32-23)27(37)35-16-29(14-25(35)31-3)28(38)33-21-10-6-5-8-18(21)15-39-29/h5-11,13,17,24-25,32H,12,14-16H2,1-2,4H3,(H,33,38)/t24-,25-,29?/m0/s1
InChIKeyWYMWABMTHXQPPM-CXBRBUDWSA-N
XLogP4.18
TPSA99.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide (CID 171733322) is 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide is [C-]#[N+][C@@H]1CC2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c1cc3c(F)cccc3[nH]1)OCc1ccccc1NC2=O.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is WYMWABMTHXQPPM-CXBRBUDWSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-17(2)12-24(34(4)26(36)23-13-19-20(30)9-7-11-22(19)32-23)27(37)35-16-29(14-25(35)31-3)28(38)33-21-10-6-5-8-18(21)15-39-29/h5-11,13,17,24-25,32H,12,14-16H2,1-2,4H3,(H,33,38)/t24-,25-,29?/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-[(2'R)-2'-isocyano-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 171733322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).