(3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H31FN4O2 — CID 155276429

IUPAC(3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc2c(c1F)CCC(N1CCOCC1)C2)NC(=O)[C@H]1NC2CCC1C2
InChIInChI=1S/C24H31FN4O2/c25-22-16(11-19(14-26)28-24(30)23-17-3-4-18(12-17)27-23)2-1-15-13-20(5-6-21(15)22)29-7-9-31-10-8-29/h1-2,17-20,23,27H,3-13H2,(H,28,30)/t17?,18?,19-,20?,23-/m0/s1
InChIKeyAOFGEIPQRRXJES-RSOSDVBGSA-N
MW426.54 g/mol
LogP1.71
Rot. Bonds5

About (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 155276429) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID155276429
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name(3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc2c(c1F)CCC(N1CCOCC1)C2)NC(=O)[C@H]1NC2CCC1C2
InChIInChI=1S/C24H31FN4O2/c25-22-16(11-19(14-26)28-24(30)23-17-3-4-18(12-17)27-23)2-1-15-13-20(5-6-21(15)22)29-7-9-31-10-8-29/h1-2,17-20,23,27H,3-13H2,(H,28,30)/t17?,18?,19-,20?,23-/m0/s1
InChIKeyAOFGEIPQRRXJES-RSOSDVBGSA-N
XLogP1.71
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 155276429) is (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc2c(c1F)CCC(N1CCOCC1)C2)NC(=O)[C@H]1NC2CCC1C2.
What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is AOFGEIPQRRXJES-RSOSDVBGSA-N. The full InChI is InChI=1S/C24H31FN4O2/c25-22-16(11-19(14-26)28-24(30)23-17-3-4-18(12-17)27-23)2-1-15-13-20(5-6-21(15)22)29-7-9-31-10-8-29/h1-2,17-20,23,27H,3-13H2,(H,28,30)/t17?,18?,19-,20?,23-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-cyano-2-(1-fluoro-6-morpholin-4-yl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 155276429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).