5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C27H29N3O3 — CID 14228340

IUPAC5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Nc3c(cc(N4CCOCC4)c4ccccc34)O1)N2C
InChIInChI=1S/C27H29N3O3/c1-26(2)21-15-18(31-4)9-10-22(21)29(3)27(26)17-28-25-20-8-6-5-7-19(20)23(16-24(25)33-27)30-11-13-32-14-12-30/h5-10,15-17H,11-14H2,1-4H3
InChIKeyVYIUIBDVKHQJNA-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.90
Rot. Bonds2

About 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 14228340) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID14228340
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Nc3c(cc(N4CCOCC4)c4ccccc34)O1)N2C
InChIInChI=1S/C27H29N3O3/c1-26(2)21-15-18(31-4)9-10-22(21)29(3)27(26)17-28-25-20-8-6-5-7-19(20)23(16-24(25)33-27)30-11-13-32-14-12-30/h5-10,15-17H,11-14H2,1-4H3
InChIKeyVYIUIBDVKHQJNA-UHFFFAOYSA-N
XLogP4.90
TPSA46.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 14228340) is 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is COc1ccc2c(c1)C(C)(C)C1(C=Nc3c(cc(N4CCOCC4)c4ccccc34)O1)N2C.
What is the InChIKey of 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is VYIUIBDVKHQJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-26(2)21-15-18(31-4)9-10-22(21)29(3)27(26)17-28-25-20-8-6-5-7-19(20)23(16-24(25)33-27)30-11-13-32-14-12-30/h5-10,15-17H,11-14H2,1-4H3.
What are the key properties of 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 443.55 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 14228340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).