(1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

C17H25FN2 — CID 70813975

IUPAC(1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1C[C@H]2C[C@@]2(C2=CCC(N3CCC(F)C3)C=C2)C1
InChIInChI=1S/C17H25FN2/c1-2-19-10-14-9-17(14,12-19)13-3-5-16(6-4-13)20-8-7-15(18)11-20/h3-5,14-16H,2,6-12H2,1H3/t14-,15?,16?,17+/m1/s1
InChIKeyQRBQQOWNKMHDCN-VXLLPVPCSA-N
MW276.40 g/mol
LogP2.63
Rot. Bonds3

About (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

(1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 70813975) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID70813975
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name(1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESCCN1C[C@H]2C[C@@]2(C2=CCC(N3CCC(F)C3)C=C2)C1
InChIInChI=1S/C17H25FN2/c1-2-19-10-14-9-17(14,12-19)13-3-5-16(6-4-13)20-8-7-15(18)11-20/h3-5,14-16H,2,6-12H2,1H3/t14-,15?,16?,17+/m1/s1
InChIKeyQRBQQOWNKMHDCN-VXLLPVPCSA-N
XLogP2.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 70813975) is (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is CCN1C[C@H]2C[C@@]2(C2=CCC(N3CCC(F)C3)C=C2)C1.
What is the InChIKey of (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is QRBQQOWNKMHDCN-VXLLPVPCSA-N. The full InChI is InChI=1S/C17H25FN2/c1-2-19-10-14-9-17(14,12-19)13-3-5-16(6-4-13)20-8-7-15(18)11-20/h3-5,14-16H,2,6-12H2,1H3/t14-,15?,16?,17+/m1/s1.
What are the key properties of (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 276.40 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70813975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).