(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]

C22H22N3O+ — CID 139200847

IUPAC(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(ccc3c1ccc[n+]3C)O2
InChIInChI=1S/C22H22N3O/c1-21(2)16-9-5-6-10-18(16)25(4)22(21)14-23-20-15-8-7-13-24(3)17(15)11-12-19(20)26-22/h5-14H,1-4H3/q+1/t22-/m0/s1
InChIKeyGYRNFOYAJPKFRG-QFIPXVFZSA-N
MW344.44 g/mol
LogP3.88
Rot. Bonds

About (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]

(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium] (PubChem CID 139200847) has the molecular formula C22H22N3O+ and a molecular weight of 344.44 g/mol. Its IUPAC name is (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium].

Molecular Properties

Compound Name(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]
PubChem CID139200847
Molecular FormulaC22H22N3O+
Molecular Weight344.44 g/mol
Exact Mass344.18
IUPAC Name(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(ccc3c1ccc[n+]3C)O2
InChIInChI=1S/C22H22N3O/c1-21(2)16-9-5-6-10-18(16)25(4)22(21)14-23-20-15-8-7-13-24(3)17(15)11-12-19(20)26-22/h5-14H,1-4H3/q+1/t22-/m0/s1
InChIKeyGYRNFOYAJPKFRG-QFIPXVFZSA-N
XLogP3.88
TPSA28.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 14793803
methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
CID 58338888
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
9'-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139758445
1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 18622933
(3R)-1',3',3'-trimethyl-6-(4-phenylpiperazin-1-yl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 139067595
1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)
CID 134842896
6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540727
(2R)-1',3',3',5,7,8-hexamethylspiro[1,4-benzoxazine-2,2'-indole]
CID 1399149
1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 23238742
(2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]
CID 102054022

Frequently Asked Questions

What is the IUPAC name of (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]?
The IUPAC name of (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium] (CID 139200847) is (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium].
What is the SMILES notation for (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]?
The canonical SMILES for (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium] is CN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(ccc3c1ccc[n+]3C)O2.
What is the InChIKey of (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]?
The InChIKey is GYRNFOYAJPKFRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N3O/c1-21(2)16-9-5-6-10-18(16)25(4)22(21)14-23-20-15-8-7-13-24(3)17(15)11-12-19(20)26-22/h5-14H,1-4H3/q+1/t22-/m0/s1.
What are the key properties of (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]?
(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium] has a molecular weight of 344.44 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium] is sourced from PubChem (CID 139200847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).