N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C28H28ClFN4O3 — CID 58577861

About N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577861) has the molecular formula C28H28ClFN4O3 and a molecular weight of 523.01 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• PubChem CID: 58577861
• Molecular Formula: C28H28ClFN4O3
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
• SMILES: CC(=O)CC1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cn2)C1
• InChI: InChI=1S/C28H28ClFN4O3/c1-17(35)11-19-9-10-33(16-19)27-8-4-21(14-31-27)20-3-7-25-26(12-20)37-18(2)15-34(25)28(36)32-24-6-5-22(29)13-23(24)30/h3-8,12-14,18-19H,9-11,15-16H2,1-2H3,(H,32,36)
• InChIKey: FYLWNPRUEIUTSW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577861) is N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC(=O)CC1CCN(c2ccc(-c3ccc4c(c3)OC(C)CN4C(=O)Nc3ccc(Cl)cc3F)cn2)C1.

What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

The InChIKey is FYLWNPRUEIUTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O3/c1-17(35)11-19-9-10-33(16-19)27-8-4-21(14-31-27)20-3-7-25-26(12-20)37-18(2)15-34(25)28(36)32-24-6-5-22(29)13-23(24)30/h3-8,12-14,18-19H,9-11,15-16H2,1-2H3,(H,32,36).

What are the key properties of N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?

N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 523.01 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-2-methyl-7-[6-[3-(2-oxopropyl)pyrrolidin-1-yl]-3-pyridinyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).