1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene

C22H36F2N2O2 — CID 143513791

IUPAC1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene
SMILESC=CC.CC.CC.CCC(=O)C12CCN(N)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C15H18F2N2O2.C3H6.2C2H6/c1-2-12(20)15-5-6-19(18)7-9(15)8-21-14-11(17)4-3-10(16)13(14)15;1-3-2;2*1-2/h3-4,9H,2,5-8,18H2,1H3;3H,1H2,2H3;2*1-2H3/t9-,15?;;;/m1.../s1
InChIKeySTKLNAALWSIFHL-LWSJVGNCSA-N
MW398.54 g/mol
LogP5.01
Rot. Bonds2

About 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene

1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene (PubChem CID 143513791) has the molecular formula C22H36F2N2O2 and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene.

Molecular Properties

Compound Name1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene
PubChem CID143513791
Molecular FormulaC22H36F2N2O2
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene
SMILESC=CC.CC.CC.CCC(=O)C12CCN(N)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C15H18F2N2O2.C3H6.2C2H6/c1-2-12(20)15-5-6-19(18)7-9(15)8-21-14-11(17)4-3-10(16)13(14)15;1-3-2;2*1-2/h3-4,9H,2,5-8,18H2,1H3;3H,1H2,2H3;2*1-2H3/t9-,15?;;;/m1.../s1
InChIKeySTKLNAALWSIFHL-LWSJVGNCSA-N
XLogP5.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene?
The IUPAC name of 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene (CID 143513791) is 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene.
What is the SMILES notation for 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene?
The canonical SMILES for 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene is C=CC.CC.CC.CCC(=O)C12CCN(N)C[C@@H]1COc1c(F)ccc(F)c12.
What is the InChIKey of 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene?
The InChIKey is STKLNAALWSIFHL-LWSJVGNCSA-N. The full InChI is InChI=1S/C15H18F2N2O2.C3H6.2C2H6/c1-2-12(20)15-5-6-19(18)7-9(15)8-21-14-11(17)4-3-10(16)13(14)15;1-3-2;2*1-2/h3-4,9H,2,5-8,18H2,1H3;3H,1H2,2H3;2*1-2H3/t9-,15?;;;/m1.../s1.
What are the key properties of 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene?
1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene has a molecular weight of 398.54 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene is sourced from PubChem (CID 143513791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).