7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C27H32N4O3 — CID 29049957

IUPAC7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@@H]1CN(Cc2ccc3c(c2)CN(Cc2ccc(Oc4ncccn4)cc2)CCO3)C[C@H](C)O1
InChIInChI=1S/C27H32N4O3/c1-20-15-31(16-21(2)33-20)18-23-6-9-26-24(14-23)19-30(12-13-32-26)17-22-4-7-25(8-5-22)34-27-28-10-3-11-29-27/h3-11,14,20-21H,12-13,15-19H2,1-2H3/t20-,21+
InChIKeyFUBTYJHSXNCTTN-OYRHEFFESA-N
MW460.58 g/mol
LogP4.27
Rot. Bonds6

About 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 29049957) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID29049957
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESC[C@@H]1CN(Cc2ccc3c(c2)CN(Cc2ccc(Oc4ncccn4)cc2)CCO3)C[C@H](C)O1
InChIInChI=1S/C27H32N4O3/c1-20-15-31(16-21(2)33-20)18-23-6-9-26-24(14-23)19-30(12-13-32-26)17-22-4-7-25(8-5-22)34-27-28-10-3-11-29-27/h3-11,14,20-21H,12-13,15-19H2,1-2H3/t20-,21+
InChIKeyFUBTYJHSXNCTTN-OYRHEFFESA-N
XLogP4.27
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 29049957) is 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is C[C@@H]1CN(Cc2ccc3c(c2)CN(Cc2ccc(Oc4ncccn4)cc2)CCO3)C[C@H](C)O1.
What is the InChIKey of 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FUBTYJHSXNCTTN-OYRHEFFESA-N. The full InChI is InChI=1S/C27H32N4O3/c1-20-15-31(16-21(2)33-20)18-23-6-9-26-24(14-23)19-30(12-13-32-26)17-22-4-7-25(8-5-22)34-27-28-10-3-11-29-27/h3-11,14,20-21H,12-13,15-19H2,1-2H3/t20-,21+.
What are the key properties of 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 460.58 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 29049957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).