5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide

C29H29ClFN5O4 — CID 156842739

About 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide

5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide (PubChem CID 156842739) has the molecular formula C29H29ClFN5O4 and a molecular weight of 566.03 g/mol. Its IUPAC name is 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide
• PubChem CID: 156842739
• Molecular Formula: C29H29ClFN5O4
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.19
• IUPAC Name: 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(-c2nc(C(=O)NC3COc4ccc(N5CC6(CCOCC6)C5)cc4N(C)C3=O)ncc2Cl)cc1F
• InChI: InChI=1S/C29H29ClFN5O4/c1-17-3-4-18(11-21(17)31)25-20(30)13-32-26(34-25)27(37)33-22-14-40-24-6-5-19(12-23(24)35(2)28(22)38)36-15-29(16-36)7-9-39-10-8-29/h3-6,11-13,22H,7-10,14-16H2,1-2H3,(H,33,37)
• InChIKey: SPPVNWPFQDISAL-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide?

The IUPAC name of 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide (CID 156842739) is 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide?

The canonical SMILES for 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide is Cc1ccc(-c2nc(C(=O)NC3COc4ccc(N5CC6(CCOCC6)C5)cc4N(C)C3=O)ncc2Cl)cc1F.

What is the InChIKey of 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide?

The InChIKey is SPPVNWPFQDISAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O4/c1-17-3-4-18(11-21(17)31)25-20(30)13-32-26(34-25)27(37)33-22-14-40-24-6-5-19(12-23(24)35(2)28(22)38)36-15-29(16-36)7-9-39-10-8-29/h3-6,11-13,22H,7-10,14-16H2,1-2H3,(H,33,37).

What are the key properties of 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide?

5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide has a molecular weight of 566.03 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(3-fluoro-4-methylphenyl)-N-[5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 156842739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).