tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C28H29FN4O5 — CID 170281576

About tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 170281576) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 170281576
• Molecular Formula: C28H29FN4O5
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.21
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCO[C@H](C(=O)N[C@H](C#N)Cc2cc3c(cc2F)-c2cc(C#N)ccc2CO3)C1
• InChI: InChI=1S/C28H29FN4O5/c1-28(2,3)38-27(35)33-7-4-8-36-25(15-33)26(34)32-20(14-31)10-19-11-24-22(12-23(19)29)21-9-17(13-30)5-6-18(21)16-37-24/h5-6,9,11-12,20,25H,4,7-8,10,15-16H2,1-3H3,(H,32,34)/t20-,25-/m0/s1
• InChIKey: BEWCYKCPXAVJGT-CPJSRVTESA-N
• XLogP: 3.83
• TPSA: 124.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 170281576) is tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCO[C@H](C(=O)N[C@H](C#N)Cc2cc3c(cc2F)-c2cc(C#N)ccc2CO3)C1.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The InChIKey is BEWCYKCPXAVJGT-CPJSRVTESA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-28(2,3)38-27(35)33-7-4-8-36-25(15-33)26(34)32-20(14-31)10-19-11-24-22(12-23(19)29)21-9-17(13-30)5-6-18(21)16-37-24/h5-6,9,11-12,20,25H,4,7-8,10,15-16H2,1-3H3,(H,32,34)/t20-,25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 170281576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).