tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C30H35FN4O4 — CID 175406159

About tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 175406159) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 175406159
• Molecular Formula: C30H35FN4O4
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.26
• IUPAC Name: tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCOC(C(=O)N[C@H](C#N)CC2(C#N)C=CC(c3ccccc3)=CC2(F)C2CC2)C1
• InChI: InChI=1S/C30H35FN4O4/c1-28(2,3)39-27(37)35-14-7-15-38-25(19-35)26(36)34-24(18-32)17-29(20-33)13-12-22(21-8-5-4-6-9-21)16-30(29,31)23-10-11-23/h4-6,8-9,12-13,16,23-25H,7,10-11,14-15,17,19H2,1-3H3,(H,34,36)/t24-,25?,29?,30?/m0/s1
• InChIKey: IDBWJEHIERARNL-XJYIBLCWSA-N
• XLogP: 4.69
• TPSA: 115.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 175406159) is tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCOC(C(=O)N[C@H](C#N)CC2(C#N)C=CC(c3ccccc3)=CC2(F)C2CC2)C1.

What is the InChIKey of tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The InChIKey is IDBWJEHIERARNL-XJYIBLCWSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-28(2,3)39-27(37)35-14-7-15-38-25(19-35)26(36)34-24(18-32)17-29(20-33)13-12-22(21-8-5-4-6-9-21)16-30(29,31)23-10-11-23/h4-6,8-9,12-13,16,23-25H,7,10-11,14-15,17,19H2,1-3H3,(H,34,36)/t24-,25?,29?,30?/m0/s1.

What are the key properties of tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 175406159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).