2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C36H41ClN6O4 — CID 90282289

About 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 90282289) has the molecular formula C36H41ClN6O4 and a molecular weight of 657.22 g/mol. Its IUPAC name is 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 90282289
• Molecular Formula: C36H41ClN6O4
• Molecular Weight: 657.22 g/mol
• Exact Mass: 656.29
• IUPAC Name: 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CCCCC1CN(c2cccc(-c3cc(Nc4ccc(N5CCN(C)CC5)cn4)c(=O)n(C)c3)c2CO)C(=O)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C36H41ClN6O4/c1-4-5-7-27-22-43(35(45)29-19-25(37)10-12-33(29)47-27)32-9-6-8-28(30(32)23-44)24-18-31(36(46)41(3)21-24)39-34-13-11-26(20-38-34)42-16-14-40(2)15-17-42/h6,8-13,18-21,27,44H,4-5,7,14-17,22-23H2,1-3H3,(H,38,39)
• InChIKey: BJOCJZREMGTCKC-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.22
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 90282289) is 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCCCC1CN(c2cccc(-c3cc(Nc4ccc(N5CCN(C)CC5)cn4)c(=O)n(C)c3)c2CO)C(=O)c2cc(Cl)ccc2O1.

What is the InChIKey of 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is BJOCJZREMGTCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN6O4/c1-4-5-7-27-22-43(35(45)29-19-25(37)10-12-33(29)47-27)32-9-6-8-28(30(32)23-44)24-18-31(36(46)41(3)21-24)39-34-13-11-26(20-38-34)42-16-14-40(2)15-17-42/h6,8-13,18-21,27,44H,4-5,7,14-17,22-23H2,1-3H3,(H,38,39).

What are the key properties of 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 657.22 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 90282289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).