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

C26H26ClN3O2 — CID 11396702

IUPAC5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2
InChIInChI=1S/C26H26ClN3O2/c1-25(2)20-14-17(27)8-9-21(20)29(3)26(25)16-28-24-19-7-5-4-6-18(19)22(15-23(24)32-26)30-10-12-31-13-11-30/h4-9,14-16H,10-13H2,1-3H3
InChIKeyBKADLOBANDLHCJ-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.55
Rot. Bonds1

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

5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 11396702) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID11396702
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2
InChIInChI=1S/C26H26ClN3O2/c1-25(2)20-14-17(27)8-9-21(20)29(3)26(25)16-28-24-19-7-5-4-6-18(19)22(15-23(24)32-26)30-10-12-31-13-11-30/h4-9,14-16H,10-13H2,1-3H3
InChIKeyBKADLOBANDLHCJ-UHFFFAOYSA-N
XLogP5.55
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 11396702) is 5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccc(Cl)cc2C(C)(C)C12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2.
What is the InChIKey of 5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is BKADLOBANDLHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-25(2)20-14-17(27)8-9-21(20)29(3)26(25)16-28-24-19-7-5-4-6-18(19)22(15-23(24)32-26)30-10-12-31-13-11-30/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of 5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 447.97 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 11396702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).