1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione

C24H33N3O5 — CID 110213101

IUPAC1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
SMILESCc1ccc2c(c1)C(=O)NCC1(CCC(=O)N(C(C)C(=O)N3CC(C)OC(C)C3)CC1)O2
InChIInChI=1S/C24H33N3O5/c1-15-5-6-20-19(11-15)22(29)25-14-24(32-20)8-7-21(28)27(10-9-24)18(4)23(30)26-12-16(2)31-17(3)13-26/h5-6,11,16-18H,7-10,12-14H2,1-4H3,(H,25,29)
InChIKeyJOTXISZZKPQTCG-UHFFFAOYSA-N
MW443.54 g/mol
LogP1.89
Rot. Bonds2

About 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione

1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione (PubChem CID 110213101) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione.

Molecular Properties

Compound Name1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
PubChem CID110213101
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
SMILESCc1ccc2c(c1)C(=O)NCC1(CCC(=O)N(C(C)C(=O)N3CC(C)OC(C)C3)CC1)O2
InChIInChI=1S/C24H33N3O5/c1-15-5-6-20-19(11-15)22(29)25-14-24(32-20)8-7-21(28)27(10-9-24)18(4)23(30)26-12-16(2)31-17(3)13-26/h5-6,11,16-18H,7-10,12-14H2,1-4H3,(H,25,29)
InChIKeyJOTXISZZKPQTCG-UHFFFAOYSA-N
XLogP1.89
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The IUPAC name of 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione (CID 110213101) is 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione.
What is the SMILES notation for 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The canonical SMILES for 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione is Cc1ccc2c(c1)C(=O)NCC1(CCC(=O)N(C(C)C(=O)N3CC(C)OC(C)C3)CC1)O2.
What is the InChIKey of 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The InChIKey is JOTXISZZKPQTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-15-5-6-20-19(11-15)22(29)25-14-24(32-20)8-7-21(28)27(10-9-24)18(4)23(30)26-12-16(2)31-17(3)13-26/h5-6,11,16-18H,7-10,12-14H2,1-4H3,(H,25,29).
What are the key properties of 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione has a molecular weight of 443.54 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione is sourced from PubChem (CID 110213101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).