5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide

C28H27Cl2F2N5O4 — CID 156842481

About 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide

5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide (PubChem CID 156842481) has the molecular formula C28H27Cl2F2N5O4 and a molecular weight of 606.46 g/mol. Its IUPAC name is 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
• PubChem CID: 156842481
• Molecular Formula: C28H27Cl2F2N5O4
• Molecular Weight: 606.46 g/mol
• Exact Mass: 605.14
• IUPAC Name: 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
• SMILES: CN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3F)n2)COc2ccc(NCC3(CCl)CCOCC3)cc21
• InChI: InChI=1S/C28H27Cl2F2N5O4/c1-37-22-11-17(34-15-28(14-29)6-8-40-9-7-28)3-5-23(22)41-13-21(27(37)39)35-26(38)25-33-12-19(30)24(36-25)18-4-2-16(31)10-20(18)32/h2-5,10-12,21,34H,6-9,13-15H2,1H3,(H,35,38)
• InChIKey: FCTKMKIDCBBYRM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.46
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide?

The IUPAC name of 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide (CID 156842481) is 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide is CN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3ccc(F)cc3F)n2)COc2ccc(NCC3(CCl)CCOCC3)cc21.

What is the InChIKey of 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide?

The InChIKey is FCTKMKIDCBBYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F2N5O4/c1-37-22-11-17(34-15-28(14-29)6-8-40-9-7-28)3-5-23(22)41-13-21(27(37)39)35-26(38)25-33-12-19(30)24(36-25)18-4-2-16(31)10-20(18)32/h2-5,10-12,21,34H,6-9,13-15H2,1H3,(H,35,38).

What are the key properties of 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide?

5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide has a molecular weight of 606.46 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[7-[[4-(chloromethyl)oxan-4-yl]methylamino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).