(2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]

C22H20N2O — CID 102054022

IUPAC(2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Nc1cc3ccccc3cc1O2
InChIInChI=1S/C22H20N2O/c1-21(2)17-10-6-7-11-19(17)24(3)22(21)14-23-18-12-15-8-4-5-9-16(15)13-20(18)25-22/h4-14H,1-3H3/t22-/m0/s1
InChIKeyNFKMLTKUXFQBDZ-QFIPXVFZSA-N
MW328.42 g/mol
LogP5.06
Rot. Bonds

About (2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]

(2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] (PubChem CID 102054022) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is (2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole].

Molecular Properties

Compound Name(2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]
PubChem CID102054022
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name(2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@@]12C=Nc1cc3ccccc3cc1O2
InChIInChI=1S/C22H20N2O/c1-21(2)17-10-6-7-11-19(17)24(3)22(21)14-23-18-12-15-8-4-5-9-16(15)13-20(18)25-22/h4-14H,1-3H3/t22-/m0/s1
InChIKeyNFKMLTKUXFQBDZ-QFIPXVFZSA-N
XLogP5.06
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]
CID 102307709
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 14793803
9'-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139758445
(2R)-1',3',3',5,7,8-hexamethylspiro[1,4-benzoxazine-2,2'-indole]
CID 1399149
CID 58389418
CID 58389418
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
(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]
CID 139200847
methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
CID 58338888
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]?
The IUPAC name of (2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] (CID 102054022) is (2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole].
What is the SMILES notation for (2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]?
The canonical SMILES for (2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] is CN1c2ccccc2C(C)(C)[C@@]12C=Nc1cc3ccccc3cc1O2.
What is the InChIKey of (2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]?
The InChIKey is NFKMLTKUXFQBDZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N2O/c1-21(2)17-10-6-7-11-19(17)24(3)22(21)14-23-18-12-15-8-4-5-9-16(15)13-20(18)25-22/h4-14H,1-3H3/t22-/m0/s1.
What are the key properties of (2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]?
(2R)-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] has a molecular weight of 328.42 g/mol, XLogP of 5.06, 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'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] is sourced from PubChem (CID 102054022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).