8-tert-butyl-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

C36H39N5O6 — CID 46945183

IUPAC8-tert-butyl-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)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C36H39N5O6/c1-36(2,3)25-9-10-27-31(19-25)47-17-14-41(34(27)44)30-7-5-6-26(28(30)22-42)24-18-29(35(45)39(4)21-24)38-32-11-8-23(20-37-32)33(43)40-12-15-46-16-13-40/h5-11,18-21,42H,12-17,22H2,1-4H3,(H,37,38)
InChIKeySDFMJCBMSCZYOJ-UHFFFAOYSA-N
MW637.74 g/mol
LogP4.49
Rot. Bonds6

About 8-tert-butyl-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-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 46945183) has the molecular formula C36H39N5O6 and a molecular weight of 637.74 g/mol. Its IUPAC name is 8-tert-butyl-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-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 CID46945183
Molecular FormulaC36H39N5O6
Molecular Weight637.74 g/mol
Exact Mass637.29
IUPAC Name8-tert-butyl-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)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C36H39N5O6/c1-36(2,3)25-9-10-27-31(19-25)47-17-14-41(34(27)44)30-7-5-6-26(28(30)22-42)24-18-29(35(45)39(4)21-24)38-32-11-8-23(20-37-32)33(43)40-12-15-46-16-13-40/h5-11,18-21,42H,12-17,22H2,1-4H3,(H,37,38)
InChIKeySDFMJCBMSCZYOJ-UHFFFAOYSA-N
XLogP4.49
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.74
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-tert-butyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-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-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 46945183) is 8-tert-butyl-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-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-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)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 8-tert-butyl-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 SDFMJCBMSCZYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O6/c1-36(2,3)25-9-10-27-31(19-25)47-17-14-41(34(27)44)30-7-5-6-26(28(30)22-42)24-18-29(35(45)39(4)21-24)38-32-11-8-23(20-37-32)33(43)40-12-15-46-16-13-40/h5-11,18-21,42H,12-17,22H2,1-4H3,(H,37,38).
What are the key properties of 8-tert-butyl-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-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 637.74 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-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 46945183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).