7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine

C22H31FN2O — CID 142555372

IUPAC7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine
SMILESCNC1(c2nc3c(o2)C=CC(C)(C(C)C)C=C3)CC2(CCC(C)(F)C2)C1
InChIInChI=1S/C22H31FN2O/c1-15(2)19(3)8-6-16-17(7-9-19)26-18(25-16)22(24-5)13-21(14-22)11-10-20(4,23)12-21/h6-9,15,24H,10-14H2,1-5H3
InChIKeyFERDCVRPCHSAOJ-UHFFFAOYSA-N
MW358.50 g/mol
LogP5.48
Rot. Bonds3

About 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine

7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine (PubChem CID 142555372) has the molecular formula C22H31FN2O and a molecular weight of 358.50 g/mol. Its IUPAC name is 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine.

Molecular Properties

Compound Name7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine
PubChem CID142555372
Molecular FormulaC22H31FN2O
Molecular Weight358.50 g/mol
Exact Mass358.24
IUPAC Name7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine
SMILESCNC1(c2nc3c(o2)C=CC(C)(C(C)C)C=C3)CC2(CCC(C)(F)C2)C1
InChIInChI=1S/C22H31FN2O/c1-15(2)19(3)8-6-16-17(7-9-19)26-18(25-16)22(24-5)13-21(14-22)11-10-20(4,23)12-21/h6-9,15,24H,10-14H2,1-5H3
InChIKeyFERDCVRPCHSAOJ-UHFFFAOYSA-N
XLogP5.48
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine?
The IUPAC name of 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine (CID 142555372) is 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine.
What is the SMILES notation for 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine?
The canonical SMILES for 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine is CNC1(c2nc3c(o2)C=CC(C)(C(C)C)C=C3)CC2(CCC(C)(F)C2)C1.
What is the InChIKey of 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine?
The InChIKey is FERDCVRPCHSAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O/c1-15(2)19(3)8-6-16-17(7-9-19)26-18(25-16)22(24-5)13-21(14-22)11-10-20(4,23)12-21/h6-9,15,24H,10-14H2,1-5H3.
What are the key properties of 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine?
7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine has a molecular weight of 358.50 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N,7-dimethyl-2-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)spiro[3.4]octan-2-amine is sourced from PubChem (CID 142555372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).