7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one

C26H31FN2O3 — CID 155275162

IUPAC7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one
SMILESCC/C=C\Nc1ccc(Cc2cc3c(c(F)c2C)OCN(C2CCCOC2)CC3=O)cc1
InChIInChI=1S/C26H31FN2O3/c1-3-4-11-28-21-9-7-19(8-10-21)13-20-14-23-24(30)15-29(22-6-5-12-31-16-22)17-32-26(23)25(27)18(20)2/h4,7-11,14,22,28H,3,5-6,12-13,15-17H2,1-2H3/b11-4-
InChIKeyTYJZGRIZIFEHRH-WCIBSUBMSA-N
MW438.54 g/mol
LogP5.07
Rot. Bonds6

About 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one

7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one (PubChem CID 155275162) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one
PubChem CID155275162
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one
SMILESCC/C=C\Nc1ccc(Cc2cc3c(c(F)c2C)OCN(C2CCCOC2)CC3=O)cc1
InChIInChI=1S/C26H31FN2O3/c1-3-4-11-28-21-9-7-19(8-10-21)13-20-14-23-24(30)15-29(22-6-5-12-31-16-22)17-32-26(23)25(27)18(20)2/h4,7-11,14,22,28H,3,5-6,12-13,15-17H2,1-2H3/b11-4-
InChIKeyTYJZGRIZIFEHRH-WCIBSUBMSA-N
XLogP5.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one?
The IUPAC name of 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one (CID 155275162) is 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one.
What is the SMILES notation for 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one?
The canonical SMILES for 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one is CC/C=C\Nc1ccc(Cc2cc3c(c(F)c2C)OCN(C2CCCOC2)CC3=O)cc1.
What is the InChIKey of 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one?
The InChIKey is TYJZGRIZIFEHRH-WCIBSUBMSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-3-4-11-28-21-9-7-19(8-10-21)13-20-14-23-24(30)15-29(22-6-5-12-31-16-22)17-32-26(23)25(27)18(20)2/h4,7-11,14,22,28H,3,5-6,12-13,15-17H2,1-2H3/b11-4-.
What are the key properties of 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one?
7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one has a molecular weight of 438.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one is sourced from PubChem (CID 155275162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).