tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C34H35ClFN3O5 — CID 59367888

About tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 59367888) has the molecular formula C34H35ClFN3O5 and a molecular weight of 620.12 g/mol. Its IUPAC name is tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• PubChem CID: 59367888
• Molecular Formula: C34H35ClFN3O5
• Molecular Weight: 620.12 g/mol
• Exact Mass: 619.22
• IUPAC Name: tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)N2CCC(C#N)(Cc3ccc(F)cc3)CC2)Oc2cc(Cl)c(OCc3ccccc3)cc21
• InChI: InChI=1S/C34H35ClFN3O5/c1-33(2,3)44-32(41)39-20-30(43-29-17-26(35)28(18-27(29)39)42-21-24-7-5-4-6-8-24)31(40)38-15-13-34(22-37,14-16-38)19-23-9-11-25(36)12-10-23/h4-12,17-18,30H,13-16,19-21H2,1-3H3
• InChIKey: VZDCFWJTWBBYEB-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 92.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.12
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The IUPAC name of tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 59367888) is tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

What is the SMILES notation for tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The canonical SMILES for tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N2CCC(C#N)(Cc3ccc(F)cc3)CC2)Oc2cc(Cl)c(OCc3ccccc3)cc21.

What is the InChIKey of tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The InChIKey is VZDCFWJTWBBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O5/c1-33(2,3)44-32(41)39-20-30(43-29-17-26(35)28(18-27(29)39)42-21-24-7-5-4-6-8-24)31(40)38-15-13-34(22-37,14-16-38)19-23-9-11-25(36)12-10-23/h4-12,17-18,30H,13-16,19-21H2,1-3H3.

What are the key properties of tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 620.12 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 59367888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).