1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone

C27H37F2N3O2 — CID 142311823

IUPAC1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.[H]/N=C/c1cc2c(c(C(O)C(F)(F)C(CCC)CCC(C)C)c1N)CC2
InChIInChI=1S/C20H30F2N2O.C7H7NO/c1-4-5-15(8-6-12(2)3)20(21,22)19(25)17-16-9-7-13(16)10-14(11-23)18(17)24;1-6(9)7-3-2-4-8-5-7/h10-12,15,19,23,25H,4-9,24H2,1-3H3;2-5H,1H3/b23-11+;
InChIKeyGLSKQTZBDVMAKR-YDLOHEMZSA-N
MW473.61 g/mol
LogP6.17
Rot. Bonds10

About 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone

1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone (PubChem CID 142311823) has the molecular formula C27H37F2N3O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone
PubChem CID142311823
Molecular FormulaC27H37F2N3O2
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.[H]/N=C/c1cc2c(c(C(O)C(F)(F)C(CCC)CCC(C)C)c1N)CC2
InChIInChI=1S/C20H30F2N2O.C7H7NO/c1-4-5-15(8-6-12(2)3)20(21,22)19(25)17-16-9-7-13(16)10-14(11-23)18(17)24;1-6(9)7-3-2-4-8-5-7/h10-12,15,19,23,25H,4-9,24H2,1-3H3;2-5H,1H3/b23-11+;
InChIKeyGLSKQTZBDVMAKR-YDLOHEMZSA-N
XLogP6.17
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone?
The IUPAC name of 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone (CID 142311823) is 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone.
What is the SMILES notation for 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone?
The canonical SMILES for 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone is CC(=O)c1cccnc1.[H]/N=C/c1cc2c(c(C(O)C(F)(F)C(CCC)CCC(C)C)c1N)CC2.
What is the InChIKey of 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone?
The InChIKey is GLSKQTZBDVMAKR-YDLOHEMZSA-N. The full InChI is InChI=1S/C20H30F2N2O.C7H7NO/c1-4-5-15(8-6-12(2)3)20(21,22)19(25)17-16-9-7-13(16)10-14(11-23)18(17)24;1-6(9)7-3-2-4-8-5-7/h10-12,15,19,23,25H,4-9,24H2,1-3H3;2-5H,1H3/b23-11+;.
What are the key properties of 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone?
1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone has a molecular weight of 473.61 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methanimidoyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)-2,2-difluoro-6-methyl-3-propylheptan-1-ol;1-pyridin-3-ylethanone is sourced from PubChem (CID 142311823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).