ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C29H29F2N3O5 — CID 58577804

About ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 58577804) has the molecular formula C29H29F2N3O5 and a molecular weight of 537.56 g/mol. Its IUPAC name is ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 58577804
• Molecular Formula: C29H29F2N3O5
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.21
• IUPAC Name: ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1
• InChI: InChI=1S/C29H29F2N3O5/c1-2-37-28(35)18-3-8-22(9-4-18)39-27-12-6-20(17-32-27)19-5-11-25-26(15-19)38-14-13-34(25)29(36)33-24-10-7-21(30)16-23(24)31/h5-7,10-12,15-18,22H,2-4,8-9,13-14H2,1H3,(H,33,36)
• InChIKey: VQZNYESRYAKGSU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 58577804) is ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1.

What is the InChIKey of ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is VQZNYESRYAKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O5/c1-2-37-28(35)18-3-8-22(9-4-18)39-27-12-6-20(17-32-27)19-5-11-25-26(15-19)38-14-13-34(25)29(36)33-24-10-7-21(30)16-23(24)31/h5-7,10-12,15-18,22H,2-4,8-9,13-14H2,1H3,(H,33,36).

What are the key properties of ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?

ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 537.56 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58577804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).