8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

C24H25ClFN5O3 — CID 71695816

About 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide

8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (PubChem CID 71695816) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
• PubChem CID: 71695816
• Molecular Formula: C24H25ClFN5O3
• Molecular Weight: 485.95 g/mol
• Exact Mass: 485.16
• IUPAC Name: 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
• SMILES: CC[C@@H](NC(=O)c1cc(C(=O)NC(C)c2ncccn2)n2c1COCC2)c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H25ClFN5O3/c1-3-19(16-6-5-15(26)11-18(16)25)30-23(32)17-12-20(31-9-10-34-13-21(17)31)24(33)29-14(2)22-27-7-4-8-28-22/h4-8,11-12,14,19H,3,9-10,13H2,1-2H3,(H,29,33)(H,30,32)/t14?,19-/m1/s1
• InChIKey: PHPNEGDMDYAVDM-JANGERMGSA-N
• XLogP: 3.97
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.95
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?

The IUPAC name of 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide (CID 71695816) is 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide.

What is the SMILES notation for 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?

The canonical SMILES for 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is CC[C@@H](NC(=O)c1cc(C(=O)NC(C)c2ncccn2)n2c1COCC2)c1ccc(F)cc1Cl.

What is the InChIKey of 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?

The InChIKey is PHPNEGDMDYAVDM-JANGERMGSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-3-19(16-6-5-15(26)11-18(16)25)30-23(32)17-12-20(31-9-10-34-13-21(17)31)24(33)29-14(2)22-27-7-4-8-28-22/h4-8,11-12,14,19H,3,9-10,13H2,1-2H3,(H,29,33)(H,30,32)/t14?,19-/m1/s1.

What are the key properties of 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide?

8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide has a molecular weight of 485.95 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[(1R)-1-(2-chloro-4-fluorophenyl)propyl]-6-N-(1-pyrimidin-2-ylethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide is sourced from PubChem (CID 71695816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).