N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C50H54N6O4 — CID 70662636

About N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 70662636) has the molecular formula C50H54N6O4 and a molecular weight of 803.02 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 70662636
• Molecular Formula: C50H54N6O4
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.42
• IUPAC Name: N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: Cc1ccnc(N2CCOc3c(C(=O)Nc4ccc(C(C)(C)C)cc4)cccc32)c1.Cc1ccnc(N2CCOc3c(C(=O)Nc4ccc(C(C)(C)C)cc4)cccc32)c1
• InChI: InChI=1S/2C25H27N3O2/c2*1-17-12-13-26-22(16-17)28-14-15-30-23-20(6-5-7-21(23)28)24(29)27-19-10-8-18(9-11-19)25(2,3)4/h2*5-13,16H,14-15H2,1-4H3,(H,27,29)
• InChIKey: KKFSMZWAMDHJBK-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 70662636) is N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1ccnc(N2CCOc3c(C(=O)Nc4ccc(C(C)(C)C)cc4)cccc32)c1.Cc1ccnc(N2CCOc3c(C(=O)Nc4ccc(C(C)(C)C)cc4)cccc32)c1.

What is the InChIKey of N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is KKFSMZWAMDHJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27N3O2/c2*1-17-12-13-26-22(16-17)28-14-15-30-23-20(6-5-7-21(23)28)24(29)27-19-10-8-18(9-11-19)25(2,3)4/h2*5-13,16H,14-15H2,1-4H3,(H,27,29).

What are the key properties of N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 803.02 g/mol, XLogP of 10.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 70662636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).