7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one

C34H33FN6O3 — CID 123854323

About 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one

7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one (PubChem CID 123854323) has the molecular formula C34H33FN6O3 and a molecular weight of 592.68 g/mol. Its IUPAC name is 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one.

Molecular Properties

• Compound Name: 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one
• PubChem CID: 123854323
• Molecular Formula: C34H33FN6O3
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.26
• IUPAC Name: 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one
• SMILES: CNCCNCc1ccc(-c2cc3c(-c4cccc(N5COc6cc(C7CC7)cc(F)c6C5=O)c4CO)ccnc3[nH]2)nc1
• InChI: InChI=1S/C34H33FN6O3/c1-36-11-12-37-16-20-5-8-28(39-17-20)29-15-25-24(9-10-38-33(25)40-29)23-3-2-4-30(26(23)18-42)41-19-44-31-14-22(21-6-7-21)13-27(35)32(31)34(41)43/h2-5,8-10,13-15,17,21,36-37,42H,6-7,11-12,16,18-19H2,1H3,(H,38,40)
• InChIKey: CBRIVCXXWDTUTM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one?

The IUPAC name of 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one (CID 123854323) is 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one.

What is the SMILES notation for 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one?

The canonical SMILES for 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one is CNCCNCc1ccc(-c2cc3c(-c4cccc(N5COc6cc(C7CC7)cc(F)c6C5=O)c4CO)ccnc3[nH]2)nc1.

What is the InChIKey of 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one?

The InChIKey is CBRIVCXXWDTUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3/c1-36-11-12-37-16-20-5-8-28(39-17-20)29-15-25-24(9-10-38-33(25)40-29)23-3-2-4-30(26(23)18-42)41-19-44-31-14-22(21-6-7-21)13-27(35)32(31)34(41)43/h2-5,8-10,13-15,17,21,36-37,42H,6-7,11-12,16,18-19H2,1H3,(H,38,40).

What are the key properties of 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one?

7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one has a molecular weight of 592.68 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopropyl-5-fluoro-3-[2-(hydroxymethyl)-3-[2-[5-[[2-(methylamino)ethylamino]methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 123854323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).