5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]

C27H30FN3O — CID 19795001

IUPAC5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]
SMILESCCCN1c2ccc(F)cc2C(CCC)(CCC)C12C=Nc1ccc3cccnc3c1O2
InChIInChI=1S/C27H30FN3O/c1-4-13-26(14-5-2)21-17-20(28)10-12-23(21)31(16-6-3)27(26)18-30-22-11-9-19-8-7-15-29-24(19)25(22)32-27/h7-12,15,17-18H,4-6,13-14,16H2,1-3H3
InChIKeyHQPWGDJEPFJNGV-UHFFFAOYSA-N
MW431.56 g/mol
LogP6.93
Rot. Bonds6

About 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]

5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine] (PubChem CID 19795001) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine].

Molecular Properties

Compound Name5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]
PubChem CID19795001
Molecular FormulaC27H30FN3O
Molecular Weight431.56 g/mol
Exact Mass431.24
IUPAC Name5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]
SMILESCCCN1c2ccc(F)cc2C(CCC)(CCC)C12C=Nc1ccc3cccnc3c1O2
InChIInChI=1S/C27H30FN3O/c1-4-13-26(14-5-2)21-17-20(28)10-12-23(21)31(16-6-3)27(26)18-30-22-11-9-19-8-7-15-29-24(19)25(22)32-27/h7-12,15,17-18H,4-6,13-14,16H2,1-3H3
InChIKeyHQPWGDJEPFJNGV-UHFFFAOYSA-N
XLogP6.93
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]?
The IUPAC name of 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine] (CID 19795001) is 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine].
What is the SMILES notation for 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]?
The canonical SMILES for 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine] is CCCN1c2ccc(F)cc2C(CCC)(CCC)C12C=Nc1ccc3cccnc3c1O2.
What is the InChIKey of 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]?
The InChIKey is HQPWGDJEPFJNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c1-4-13-26(14-5-2)21-17-20(28)10-12-23(21)31(16-6-3)27(26)18-30-22-11-9-19-8-7-15-29-24(19)25(22)32-27/h7-12,15,17-18H,4-6,13-14,16H2,1-3H3.
What are the key properties of 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]?
5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine] has a molecular weight of 431.56 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine] is sourced from PubChem (CID 19795001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).