2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide

C27H26ClN5O2 — CID 176991784

About 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide

2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide (PubChem CID 176991784) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide
• PubChem CID: 176991784
• Molecular Formula: C27H26ClN5O2
• Molecular Weight: 487.99 g/mol
• Exact Mass: 487.18
• IUPAC Name: 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide
• SMILES: N#Cc1ccc(CCNC[C@@H]2CNc3cc(-c4ccc(Cl)c(C(=O)NC5CC5)c4)cnc3O2)cc1
• InChI: InChI=1S/C27H26ClN5O2/c28-24-8-5-19(11-23(24)26(34)33-21-6-7-21)20-12-25-27(32-14-20)35-22(16-31-25)15-30-10-9-17-1-3-18(13-29)4-2-17/h1-5,8,11-12,14,21-22,30-31H,6-7,9-10,15-16H2,(H,33,34)/t22-/m1/s1
• InChIKey: SAHZRVMYNSBLNJ-JOCHJYFZSA-N
• XLogP: 4.17
• TPSA: 99.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.99
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide?

The IUPAC name of 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide (CID 176991784) is 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide.

What is the SMILES notation for 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide?

The canonical SMILES for 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide is N#Cc1ccc(CCNC[C@@H]2CNc3cc(-c4ccc(Cl)c(C(=O)NC5CC5)c4)cnc3O2)cc1.

What is the InChIKey of 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide?

The InChIKey is SAHZRVMYNSBLNJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c28-24-8-5-19(11-23(24)26(34)33-21-6-7-21)20-12-25-27(32-14-20)35-22(16-31-25)15-30-10-9-17-1-3-18(13-29)4-2-17/h1-5,8,11-12,14,21-22,30-31H,6-7,9-10,15-16H2,(H,33,34)/t22-/m1/s1.

What are the key properties of 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide?

2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide has a molecular weight of 487.99 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 176991784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).