19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]

C31H36N2O6 — CID 101446608

IUPAC19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]
SMILESCN1C(C)(C)Cc2cc3c(cc2C12C=Nc1c(ccc4ccccc14)O2)OCCOCCOCCOCCO3
InChIInChI=1S/C31H36N2O6/c1-30(2)20-23-18-27-28(38-17-15-36-13-11-34-10-12-35-14-16-37-27)19-25(23)31(33(30)3)21-32-29-24-7-5-4-6-22(24)8-9-26(29)39-31/h4-9,18-19,21H,10-17,20H2,1-3H3
InChIKeyLJNBGLWLGZMUOV-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.88
Rot. Bonds

About 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]

19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine] (PubChem CID 101446608) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine].

Molecular Properties

Compound Name19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]
PubChem CID101446608
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]
SMILESCN1C(C)(C)Cc2cc3c(cc2C12C=Nc1c(ccc4ccccc14)O2)OCCOCCOCCOCCO3
InChIInChI=1S/C31H36N2O6/c1-30(2)20-23-18-27-28(38-17-15-36-13-11-34-10-12-35-14-16-37-27)19-25(23)31(33(30)3)21-32-29-24-7-5-4-6-22(24)8-9-26(29)39-31/h4-9,18-19,21H,10-17,20H2,1-3H3
InChIKeyLJNBGLWLGZMUOV-UHFFFAOYSA-N
XLogP4.88
TPSA70.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1',1',4',7'-tetramethyl-2'-phenylspiro[benzo[f][1,4]benzoxazine-3,3'-isoindole]
CID 22088210
1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 23238742
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540727
1-methylspiro[3H-indole-2,3'-benzo[f][1,4]benzoxazine]-9'-ol
CID 162466024
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 22486103
1,34-dimethyl-5,8,11,14,21,24,27,30,38,41,44,47,54,57,60,63-hexadecaoxanonacyclo[32.32.6.02,33.04,31.015,20.035,66.037,64.048,53.067,72]doheptaconta-2,4(31),15,17,19,32,35,37(64),48,50,52,65,67,69,71-pentadecaene
CID 102174941
CID 58389418
CID 58389418
1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 18622933
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine
CID 102505998

Frequently Asked Questions

What is the IUPAC name of 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]?
The IUPAC name of 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine] (CID 101446608) is 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine].
What is the SMILES notation for 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]?
The canonical SMILES for 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine] is CN1C(C)(C)Cc2cc3c(cc2C12C=Nc1c(ccc4ccccc14)O2)OCCOCCOCCOCCO3.
What is the InChIKey of 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]?
The InChIKey is LJNBGLWLGZMUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-30(2)20-23-18-27-28(38-17-15-36-13-11-34-10-12-35-14-16-37-27)19-25(23)31(33(30)3)21-32-29-24-7-5-4-6-22(24)8-9-26(29)39-31/h4-9,18-19,21H,10-17,20H2,1-3H3.
What are the key properties of 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine]?
19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine] has a molecular weight of 532.64 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20,20-trimethylspiro[2,5,8,11,14-pentaoxa-19-azatricyclo[13.8.0.017,22]tricosa-1(15),16,22-triene-18,3'-benzo[f][1,4]benzoxazine] is sourced from PubChem (CID 101446608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).