cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane

C20H26F2N4O — CID 164572833

IUPACcyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane
SMILESFC1(F)CC1.[H]/N=C/C=C(\c1ccc[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1
InChIInChI=1S/C17H22N4O.C3H4F2/c18-8-7-16(15-2-1-9-19-15)20-10-13-5-6-14(11-20)21(13)17(22)12-3-4-12;4-3(5)1-2-3/h1-2,7-9,12-14,18-19H,3-6,10-11H2;1-2H2/b16-7+,18-8+;
InChIKeyFGVRDZUVHFHWHG-BBAFFWIBSA-N
MW376.45 g/mol
LogP3.51
Rot. Bonds4

About cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane

cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane (PubChem CID 164572833) has the molecular formula C20H26F2N4O and a molecular weight of 376.45 g/mol. Its IUPAC name is cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane.

Molecular Properties

Compound Namecyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane
PubChem CID164572833
Molecular FormulaC20H26F2N4O
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Namecyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane
SMILESFC1(F)CC1.[H]/N=C/C=C(\c1ccc[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1
InChIInChI=1S/C17H22N4O.C3H4F2/c18-8-7-16(15-2-1-9-19-15)20-10-13-5-6-14(11-20)21(13)17(22)12-3-4-12;4-3(5)1-2-3/h1-2,7-9,12-14,18-19H,3-6,10-11H2;1-2H2/b16-7+,18-8+;
InChIKeyFGVRDZUVHFHWHG-BBAFFWIBSA-N
XLogP3.51
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane?
The IUPAC name of cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane (CID 164572833) is cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane.
What is the SMILES notation for cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane?
The canonical SMILES for cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane is FC1(F)CC1.[H]/N=C/C=C(\c1ccc[nH]1)N1CC2CCC(C1)N2C(=O)C1CC1.
What is the InChIKey of cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane?
The InChIKey is FGVRDZUVHFHWHG-BBAFFWIBSA-N. The full InChI is InChI=1S/C17H22N4O.C3H4F2/c18-8-7-16(15-2-1-9-19-15)20-10-13-5-6-14(11-20)21(13)17(22)12-3-4-12;4-3(5)1-2-3/h1-2,7-9,12-14,18-19H,3-6,10-11H2;1-2H2/b16-7+,18-8+;.
What are the key properties of cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane?
cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane has a molecular weight of 376.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[(E)-3-imino-1-(1H-pyrrol-2-yl)prop-1-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;1,1-difluorocyclopropane is sourced from PubChem (CID 164572833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).