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

C25H21N3O — CID 6990035

IUPAC(2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
SMILESCN1c2ccc3ccccc3c2C(C)(C)[C@@]12C=Nc1c(ccc3ncccc13)O2
InChIInChI=1S/C25H21N3O/c1-24(2)22-17-8-5-4-7-16(17)10-12-20(22)28(3)25(24)15-27-23-18-9-6-14-26-19(18)11-13-21(23)29-25/h4-15H,1-3H3/t25-/m0/s1
InChIKeyHFJWOIWKKXHDCY-VWLOTQADSA-N
MW379.46 g/mol
LogP5.61
Rot. Bonds

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

(2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] (PubChem CID 6990035) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine].

Molecular Properties

Compound Name(2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
PubChem CID6990035
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name(2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
SMILESCN1c2ccc3ccccc3c2C(C)(C)[C@@]12C=Nc1c(ccc3ncccc13)O2
InChIInChI=1S/C25H21N3O/c1-24(2)22-17-8-5-4-7-16(17)10-12-20(22)28(3)25(24)15-27-23-18-9-6-14-26-19(18)11-13-21(23)29-25/h4-15H,1-3H3/t25-/m0/s1
InChIKeyHFJWOIWKKXHDCY-VWLOTQADSA-N
XLogP5.61
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 23238742
(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 1206759
3-(1,1-dimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]-3-yl)propane-1-sulfonic acid
CID 58852825
6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540727
1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 14793803
1-[5-(3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]-1-yl)pentyl]-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139765433
1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 22486103
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 58596596
5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 101176918
1-(2-methoxyethyl)-3,3-dimethylspiro[piperidine-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139765437
9'-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139758445

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
The IUPAC name of (2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] (CID 6990035) is (2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine].
What is the SMILES notation for (2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
The canonical SMILES for (2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] is CN1c2ccc3ccccc3c2C(C)(C)[C@@]12C=Nc1c(ccc3ncccc13)O2.
What is the InChIKey of (2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
The InChIKey is HFJWOIWKKXHDCY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21N3O/c1-24(2)22-17-8-5-4-7-16(17)10-12-20(22)28(3)25(24)15-27-23-18-9-6-14-26-19(18)11-13-21(23)29-25/h4-15H,1-3H3/t25-/m0/s1.
What are the key properties of (2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]?
(2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] has a molecular weight of 379.46 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine] is sourced from PubChem (CID 6990035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).