(3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C23H29ClN4O3 — CID 161194951

About (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

(3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 161194951) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 161194951
• Molecular Formula: C23H29ClN4O3
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.19
• IUPAC Name: (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: Cc1cc(Cl)cc(COC(=O)N2CCCn3nc(C4CN5CCC[C@H]5CO4)cc3C2)c1
• InChI: InChI=1S/C23H29ClN4O3/c1-16-8-17(10-18(24)9-16)14-31-23(29)27-6-3-7-28-20(12-27)11-21(25-28)22-13-26-5-2-4-19(26)15-30-22/h8-11,19,22H,2-7,12-15H2,1H3/t19-,22?/m0/s1
• InChIKey: UUFHAMIZEYKQQY-YDNXMHBPSA-N
• XLogP: 3.92
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 161194951) is (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(Cl)cc(COC(=O)N2CCCn3nc(C4CN5CCC[C@H]5CO4)cc3C2)c1.

What is the InChIKey of (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is UUFHAMIZEYKQQY-YDNXMHBPSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-16-8-17(10-18(24)9-16)14-31-23(29)27-6-3-7-28-20(12-27)11-21(25-28)22-13-26-5-2-4-19(26)15-30-22/h8-11,19,22H,2-7,12-15H2,1H3/t19-,22?/m0/s1.

What are the key properties of (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

(3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-5-methylphenyl)methyl 2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 161194951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).