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

C36H38ClN5O6 — CID 46945185

IUPAC8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1cc(-c2cccc(N3CCOc4cc(C(C)(C)C)c(Cl)cc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C36H38ClN5O6/c1-36(2,3)27-18-31-25(17-28(27)37)34(45)42(12-15-48-31)30-7-5-6-24(26(30)21-43)23-16-29(35(46)40(4)20-23)39-32-9-8-22(19-38-32)33(44)41-10-13-47-14-11-41/h5-9,16-20,43H,10-15,21H2,1-4H3,(H,38,39)
InChIKeyYTUGSUREYCUEED-UHFFFAOYSA-N
MW672.18 g/mol
LogP5.15
Rot. Bonds6

About 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 46945185) has the molecular formula C36H38ClN5O6 and a molecular weight of 672.18 g/mol. Its IUPAC name is 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID46945185
Molecular FormulaC36H38ClN5O6
Molecular Weight672.18 g/mol
Exact Mass671.25
IUPAC Name8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1cc(-c2cccc(N3CCOc4cc(C(C)(C)C)c(Cl)cc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C36H38ClN5O6/c1-36(2,3)27-18-31-25(17-28(27)37)34(45)42(12-15-48-31)30-7-5-6-24(26(30)21-43)23-16-29(35(46)40(4)20-23)39-32-9-8-22(19-38-32)33(44)41-10-13-47-14-11-41/h5-9,16-20,43H,10-15,21H2,1-4H3,(H,38,39)
InChIKeyYTUGSUREYCUEED-UHFFFAOYSA-N
XLogP5.15
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.18
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 46945185) is 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cn1cc(-c2cccc(N3CCOc4cc(C(C)(C)C)c(Cl)cc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is YTUGSUREYCUEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O6/c1-36(2,3)27-18-31-25(17-28(27)37)34(45)42(12-15-48-31)30-7-5-6-24(26(30)21-43)23-16-29(35(46)40(4)20-23)39-32-9-8-22(19-38-32)33(44)41-10-13-47-14-11-41/h5-9,16-20,43H,10-15,21H2,1-4H3,(H,38,39).
What are the key properties of 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 672.18 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 46945185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).