[6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite

C27H30FN3O2 — CID 144690679

IUPAC[6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite
SMILESCCCN(CC)c1cc2c(c3cc(OF)ccc13)N=CC1(O2)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C27H30FN3O2/c1-6-14-31(7-2)23-16-24-25(20-15-18(33-28)12-13-19(20)23)29-17-27(32-24)26(3,4)21-10-8-9-11-22(21)30(27)5/h8-13,15-17H,6-7,14H2,1-5H3
InChIKeyMZXAPZHVVRPGDI-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.56
Rot. Bonds5

About [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite

[6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite (PubChem CID 144690679) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite.

Molecular Properties

Compound Name[6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite
PubChem CID144690679
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name[6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite
SMILESCCCN(CC)c1cc2c(c3cc(OF)ccc13)N=CC1(O2)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C27H30FN3O2/c1-6-14-31(7-2)23-16-24-25(20-15-18(33-28)12-13-19(20)23)29-17-27(32-24)26(3,4)21-10-8-9-11-22(21)30(27)5/h8-13,15-17H,6-7,14H2,1-5H3
InChIKeyMZXAPZHVVRPGDI-UHFFFAOYSA-N
XLogP6.56
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite?
The IUPAC name of [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite (CID 144690679) is [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite.
What is the SMILES notation for [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite?
The canonical SMILES for [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite is CCCN(CC)c1cc2c(c3cc(OF)ccc13)N=CC1(O2)N(C)c2ccccc2C1(C)C.
What is the InChIKey of [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite?
The InChIKey is MZXAPZHVVRPGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-6-14-31(7-2)23-16-24-25(20-15-18(33-28)12-13-19(20)23)29-17-27(32-24)26(3,4)21-10-8-9-11-22(21)30(27)5/h8-13,15-17H,6-7,14H2,1-5H3.
What are the key properties of [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite?
[6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite has a molecular weight of 447.55 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[ethyl(propyl)amino]-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] hypofluorite is sourced from PubChem (CID 144690679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).