(1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide

C23H24F2N4O — CID 130281019

IUPAC(1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide
SMILESCN[C@H](Cc1ccc(-c2ccc(C#N)c(F)c2)cc1)NC(=O)[C@H]1NCC[C@H]2[C@H](F)[C@H]21
InChIInChI=1S/C23H24F2N4O/c1-27-19(29-23(30)22-20-17(21(20)25)8-9-28-22)10-13-2-4-14(5-3-13)15-6-7-16(12-26)18(24)11-15/h2-7,11,17,19-22,27-28H,8-10H2,1H3,(H,29,30)/t17-,19+,20+,21+,22+/m1/s1
InChIKeyDYUIAYZNICPEQI-AMGKQAFBSA-N
MW410.47 g/mol
LogP2.51
Rot. Bonds6

About (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide

(1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide (PubChem CID 130281019) has the molecular formula C23H24F2N4O and a molecular weight of 410.47 g/mol. Its IUPAC name is (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide
PubChem CID130281019
Molecular FormulaC23H24F2N4O
Molecular Weight410.47 g/mol
Exact Mass410.19
IUPAC Name(1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide
SMILESCN[C@H](Cc1ccc(-c2ccc(C#N)c(F)c2)cc1)NC(=O)[C@H]1NCC[C@H]2[C@H](F)[C@H]21
InChIInChI=1S/C23H24F2N4O/c1-27-19(29-23(30)22-20-17(21(20)25)8-9-28-22)10-13-2-4-14(5-3-13)15-6-7-16(12-26)18(24)11-15/h2-7,11,17,19-22,27-28H,8-10H2,1H3,(H,29,30)/t17-,19+,20+,21+,22+/m1/s1
InChIKeyDYUIAYZNICPEQI-AMGKQAFBSA-N
XLogP2.51
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide?
The IUPAC name of (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide (CID 130281019) is (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide is CN[C@H](Cc1ccc(-c2ccc(C#N)c(F)c2)cc1)NC(=O)[C@H]1NCC[C@H]2[C@H](F)[C@H]21.
What is the InChIKey of (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide?
The InChIKey is DYUIAYZNICPEQI-AMGKQAFBSA-N. The full InChI is InChI=1S/C23H24F2N4O/c1-27-19(29-23(30)22-20-17(21(20)25)8-9-28-22)10-13-2-4-14(5-3-13)15-6-7-16(12-26)18(24)11-15/h2-7,11,17,19-22,27-28H,8-10H2,1H3,(H,29,30)/t17-,19+,20+,21+,22+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide?
(1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide is sourced from PubChem (CID 130281019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).