(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone

C21H22ClN5O2 — CID 138460609

About (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone (PubChem CID 138460609) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone
• PubChem CID: 138460609
• Molecular Formula: C21H22ClN5O2
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.15
• IUPAC Name: (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone
• SMILES: Cn1ccc2ncc(N3CCN(C(=O)N4CCOc5cc(Cl)ccc54)CC3)cc21
• InChI: InChI=1S/C21H22ClN5O2/c1-24-5-4-17-19(24)13-16(14-23-17)25-6-8-26(9-7-25)21(28)27-10-11-29-20-12-15(22)2-3-18(20)27/h2-5,12-14H,6-11H2,1H3
• InChIKey: FCZRPKKNWCPWCK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 53.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.89
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone?

The IUPAC name of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone (CID 138460609) is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone.

What is the SMILES notation for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone?

The canonical SMILES for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone is Cn1ccc2ncc(N3CCN(C(=O)N4CCOc5cc(Cl)ccc54)CC3)cc21.

What is the InChIKey of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone?

The InChIKey is FCZRPKKNWCPWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-24-5-4-17-19(24)13-16(14-23-17)25-6-8-26(9-7-25)21(28)27-10-11-29-20-12-15(22)2-3-18(20)27/h2-5,12-14H,6-11H2,1H3.

What are the key properties of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone?

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone has a molecular weight of 411.89 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 138460609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).