tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate

C30H29FN4O3 — CID 140818297

IUPACtert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cc2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCN(C(=O)OC(C)(C)C)C3)c2cc1F
InChIInChI=1S/C30H29FN4O3/c1-30(2,3)38-29(36)34-16-8-9-21(19-34)35-27-18-25(31)26(32-4)17-24(27)28(33-35)20-12-14-23(15-13-20)37-22-10-6-5-7-11-22/h5-7,10-15,17-18,21H,8-9,16,19H2,1-3H3
InChIKeyXDJFFMRRTOLUSM-UHFFFAOYSA-N
MW512.59 g/mol
LogP7.76
Rot. Bonds4

About tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate (PubChem CID 140818297) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate
PubChem CID140818297
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC Nametert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cc2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCN(C(=O)OC(C)(C)C)C3)c2cc1F
InChIInChI=1S/C30H29FN4O3/c1-30(2,3)38-29(36)34-16-8-9-21(19-34)35-27-18-25(31)26(32-4)17-24(27)28(33-35)20-12-14-23(15-13-20)37-22-10-6-5-7-11-22/h5-7,10-15,17-18,21H,8-9,16,19H2,1-3H3
InChIKeyXDJFFMRRTOLUSM-UHFFFAOYSA-N
XLogP7.76
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate (CID 140818297) is tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate is [C-]#[N+]c1cc2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCN(C(=O)OC(C)(C)C)C3)c2cc1F.
What is the InChIKey of tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XDJFFMRRTOLUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-30(2,3)38-29(36)34-16-8-9-21(19-34)35-27-18-25(31)26(32-4)17-24(27)28(33-35)20-12-14-23(15-13-20)37-22-10-6-5-7-11-22/h5-7,10-15,17-18,21H,8-9,16,19H2,1-3H3.
What are the key properties of tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-fluoro-5-isocyano-3-(4-phenoxyphenyl)indazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140818297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).