2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one

C34H24N2O2 — CID 170585358

IUPAC2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one
SMILESCC1(C)c2ccccc2NC12C=Nc1c(ccc3cc(-c4ccc5c(c4)C(=O)c4ccccc4-5)ccc13)O2
InChIInChI=1S/C34H24N2O2/c1-33(2)28-9-5-6-10-29(28)36-34(33)19-35-31-23-14-11-20(17-22(23)13-16-30(31)38-34)21-12-15-25-24-7-3-4-8-26(24)32(37)27(25)18-21/h3-19,36H,1-2H3
InChIKeyLBOBETVJBJKTGS-UHFFFAOYSA-N
MW492.58 g/mol
LogP7.91
Rot. Bonds1

About 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one

2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one (PubChem CID 170585358) has the molecular formula C34H24N2O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one.

Molecular Properties

Compound Name2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one
PubChem CID170585358
Molecular FormulaC34H24N2O2
Molecular Weight492.58 g/mol
Exact Mass492.18
IUPAC Name2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one
SMILESCC1(C)c2ccccc2NC12C=Nc1c(ccc3cc(-c4ccc5c(c4)C(=O)c4ccccc4-5)ccc13)O2
InChIInChI=1S/C34H24N2O2/c1-33(2)28-9-5-6-10-29(28)36-34(33)19-35-31-23-14-11-20(17-22(23)13-16-30(31)38-34)21-12-15-25-24-7-3-4-8-26(24)32(37)27(25)18-21/h3-19,36H,1-2H3
InChIKeyLBOBETVJBJKTGS-UHFFFAOYSA-N
XLogP7.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1'-Ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone
CID 58596649
1,3,3-Trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2847982
(18S)-1',3',3'-trimethylspiro[19-oxa-16-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15(20),16,21-nonaene-18,2'-indole]-3,10-dione
CID 139053893
2-(3',3'-Dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)ethyl 4-(trifluoromethyl)benzoate
CID 101685185
(1E)-1-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-[(Z)-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-5-yl)ethenyl]naphthalen-2-one
CID 177501652
2-(2-Methylprop-2-enoyloxy)ethyl 4-[(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)methyl]benzoate
CID 10940703
3',3'-Dimethyl-1'-[(2,4,6-trimethylphenyl)methyl]spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 13879085
3',3'-Dimethyl-1'-(naphthalen-2-ylmethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 13930766
CID 14645954
CID 14645954
5'-Formyl-1,3,3-trimethylspiro[indoline-2,3'-[3H]-naphtho[2,1-b][1,4]oxazine]
CID 15305689
3,3-dimethylspiro[1H-indole-2,2'-phenanthro[9,10-b][1,4]oxazine]
CID 15868760
1-(1',3',3'-Trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-yl)propan-1-one
CID 19778993

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one?
The IUPAC name of 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one (CID 170585358) is 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one.
What is the SMILES notation for 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one?
The canonical SMILES for 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one is CC1(C)c2ccccc2NC12C=Nc1c(ccc3cc(-c4ccc5c(c4)C(=O)c4ccccc4-5)ccc13)O2.
What is the InChIKey of 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one?
The InChIKey is LBOBETVJBJKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O2/c1-33(2)28-9-5-6-10-29(28)36-34(33)19-35-31-23-14-11-20(17-22(23)13-16-30(31)38-34)21-12-15-25-24-7-3-4-8-26(24)32(37)27(25)18-21/h3-19,36H,1-2H3.
What are the key properties of 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one?
2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one has a molecular weight of 492.58 g/mol, XLogP of 7.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylspiro[1H-indole-2,3'-benzo[f][1,4]benzoxazine]-8'-yl)fluoren-9-one is sourced from PubChem (CID 170585358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).